Bader analysis: TiAl3_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:

  Ti Color: (,,)


  Ti Size:


  Al Color: (,,)


  Al Size:



Connection Settings:

TiTi Connection Max. Length:

TiAl Connection Max. Length:

AlAl Connection Max. Length:

TiTi Connection Radius:

TiAl Connection Radius:

AlAl 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: TiAl3
Structure Type: Auricupride#AuCu3
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Ti_50.txt
PSP type: 0
Localized electrons: 0.96
Atomic charge: 0.596
Num. of equivalent sites: 1 site

Atom type 2
Profile: Al_50.txt
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.199
Num. of equivalent sites: 3 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Ti, 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: 01-10-2019