Bader analysis: NiAs2

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Atom Settings:

  Ni Color: (,,)


  Ni Size:


  As Color: (,,)


  As Size:



Connection Settings:

NiNi Connection Max. Length:

NiAs Connection Max. Length:

AsAs Connection Max. Length:

NiNi Connection Radius:

NiAs Connection Radius:

AsAs 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: NiAs2
Structure Type: Unknown
HMS Space Group:
Number of Unique Sites: 3

Atom type 1
Profile: Ni_100
PSP type: 0
Localized electrons: 3.903
Atomic charge: -0.092
Num. of equivalent sites: 8 equivalent sites

Atom type 2
Profile: As1_100
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 0.045
Num. of equivalent sites: 8 equivalent sites

Atom type 3
Profile: As2_100
PSP type: 0
Localized electrons: 0.0135
Atomic charge: 0.048
Num. of equivalent sites: 8 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for As, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for As, 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: 04-05-2021