Bader analysis: Ba2Mg17

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Atom Settings:

  Ba Color: (,,)


  Ba Size:


  Mg Color: (,,)


  Mg Size:



Connection Settings:

BaBa Connection Max. Length:

BaMg Connection Max. Length:

MgMg Connection Max. Length:

BaBa Connection Radius:

BaMg Connection Radius:

MgMg Connection Radius:



Bader Charge:


Bader Coefficient:


Scale Sphere Postition X-Shift:

Scale Sphere Position Y-Compress:

Show Scale Spheres:



Add Polyhedra:

Atom Centered

Polyhedron Radius:

Material Transparency:

Material Color: (,,)

Non Centered

Material Transparency:

Material Color: (,,)



Template Settings:



System Name: Ba2Mg17
Structure Type: Th2Zn17
HMS Space Group:
Number of Unique Sites: 15

Atom type 1
Profile: Ba-0.000000
PSP type: 0
Localized electrons: 0.1381615
Atomic charge: 0.458
Num. of equivalent sites: 6 equivalent sites

Atom type 2
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.292609
Atomic charge: 0.188
Num. of equivalent sites: 6 equivalent sites

Atom type 3
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.0983695
Atomic charge: -0.159
Num. of equivalent sites: 9 equivalent sites

Atom type 4
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.27917
Atomic charge: 0.077
Num. of equivalent sites: 17 equivalent sites

Atom type 5
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.0979615
Atomic charge: -0.144
Num. of equivalent sites: 18 equivalent sites

Atom type 6
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.0983695
Atomic charge: -0.229
Num. of equivalent sites: 18 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Ba, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ba, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ba, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Version 7.10.5 of ABINIT
DFT Method: Local Density Approximation
Atomic Volume Partioning Method: Bader

Bader Scheme Contributor: jdkraus
Calculation was completed on: 14-11-2022