Bader analysis: MgCu2

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Atom Settings:

  Cu Color: (,,)


  Cu Size:


  Mg Color: (,,)


  Mg Size:



Connection Settings:

CuCu Connection Max. Length:

CuMg Connection Max. Length:

MgMg Connection Max. Length:

CuCu Connection Radius:

CuMg 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: MgCu2
Structure Type: Laves(cub)#MgCu2
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Cu-0.000000
PSP type: 1
Localized electrons: 5.5109475
Atomic charge: -0.697
Num. of equivalent sites: 4 equivalent sites

Atom type 2
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.0
Atomic charge: 1.402
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, 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: jvanbuskirk
Calculation was completed on: 15-11-2022