Bader analysis: AlB2

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Atom Settings:

  Al Color: (,,)


  Al Size:


  B Color: (,,)


  B Size:



Connection Settings:

AlAl Connection Max. Length:

AlB Connection Max. Length:

BB Connection Max. Length:

AlAl Connection Radius:

AlB Connection Radius:

BB 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: AlB2
Structure Type: AlB2
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Al-0.000000
PSP type: 0
Localized electrons: 0.0
Atomic charge: 2.096
Num. of equivalent sites: 1 site

Atom type 2
Profile: B-0.000000
PSP type: 0
Localized electrons: 0.353804
Atomic charge: -1.127
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Al, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for B, 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: 16-09-2021