Bader analysis: CuAl3_PdSn3

Atom Settings:

  Cu Color: (,,)

  Cu Size: Å

  Al Color: (,,)

  Al Size: Å

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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: CuAl3
Structure Type: Unknown
HMS Space Group:
Number of Unique Sites: 3

Atom type 1
Profile: Cu-0.000000
PSP type: 1
Localized electrons: 6.0891
Atomic charge: -2.249
Num. of equivalent sites: 4 equivalent sites

Atom type 2
Profile: Al-0.000000
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 1.051
Num. of equivalent sites: 4 equivalent sites

Atom type 3
Profile: Al-0.000000
PSP type: 0
Localized electrons: 0.50075
Atomic charge: 0.604
Num. of equivalent sites: 8 equivalent sites

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

Bader Scheme Contributor: Kendall_Kamp
Calculation was completed on: 20-09-2021