Bader analysis: Mn2As

Atom Settings:

  As Color: (,,)

  As Size: Å

  Mn Color: (,,)

  Mn Size: Å

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Connection Settings:

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Bader Charge:

Bader Coefficient:

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Scale Sphere Position Y-Compress:

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Template Settings:

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System Name: Mn2As
Structure Type: Cu2Sb
HMS Space Group:
Number of Unique Sites: 1

Atom type 1
Profile: As-0
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.5107
Num. of equivalent sites: 2 equivalent sites

Atom type 2
Profile: Mn-0
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 0.1744
Num. of equivalent sites: 2 equivalent sites

Atom type 3
Profile: Mn-0
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 0.3363
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mn, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mn, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mn, 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: __-__-____