Bader analysis: SiMg2

Main Page Atomic Charges CP 0% Ionicity CP 25% Ionicity CP 50% Ionicity CP 75% Ionicity CP 100% Ionicity Band Struct + DOS Download Data Updates

Atom Settings:

  Si Color: (,,)


  Si Size:


  Mg Color: (,,)


  Mg Size:



Connection Settings:

SiSi Connection Max. Length:

SiMg Connection Max. Length:

MgMg Connection Max. Length:

SiSi Connection Radius:

SiMg 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: SiMg2
Structure Type: Fluorite#CaF2
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Si-0.000000
PSP type: 0
Localized electrons: 0.105343
Atomic charge: -2.74
Num. of equivalent sites: 1 site

Atom type 2
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.179150
Atomic charge: 1.37
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Si, 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: 09-05-2022