Bader analysis: TiCo3

Main Page Download Data Updates

Atom Settings:

  Co Color: (,,)


  Co Size:


  Ti Color: (,,)


  Ti Size:



Connection Settings:

CoCo Connection Max. Length:

CoTi Connection Max. Length:

TiTi Connection Max. Length:

CoCo Connection Radius:

CoTi Connection Radius:

TiTi 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: TiCo3
Structure Type: Auricupride#AuCu3
HMS Space Group:
Number of Unique Sites: 1

Atom type 1
Profile: Co-0
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.3380
Num. of equivalent sites: 3 equivalent sites

Atom type 2
Profile: Ti-0
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 1.0140
Num. of equivalent sites: 1 site

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