Bader analysis: AuCu3

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:

  Au Color: (,,)


  Au Size:


  Cu Color: (,,)


  Cu Size:



Connection Settings:

AuAu Connection Max. Length:

AuCu Connection Max. Length:

CuCu Connection Max. Length:

AuAu Connection Radius:

AuCu Connection Radius:

CuCu 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: AuCu3
Structure Type: Auricupride#AuCu3
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Au-0.000000
PSP type: 1
Localized electrons: 0.000000
Atomic charge: -0.879
Num. of equivalent sites: 1 site

Atom type 2
Profile: Cu-0.000000
PSP type: 1
Localized electrons: 2.248111
Atomic charge: 0.293
Num. of equivalent sites: 3 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Au, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Au, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Au, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, 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: 09-11-2021