Bader analysis: Fe2P

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Atom Settings:

  Fe Color: (,,)


  Fe Size:


  P Color: (,,)


  P Size:



Connection Settings:

FeFe Connection Max. Length:

FeP Connection Max. Length:

PP Connection Max. Length:

FeFe Connection Radius:

FeP Connection Radius:

PP 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: Fe2P
Structure Type: ZrNiAl-Fe2P
HMS Space Group: 'P-62m'
Number of Unique Sites: 4

Atom type 1
Profile: Fe-0.000000
PSP type: 0
Localized electrons: 2.040000
Atomic charge: 0.064
Num. of equivalent sites: 3 equivalent sites

Atom type 2
Profile: Fe-0.000000
PSP type: 0
Localized electrons: 2.062000
Atomic charge: 0.331
Num. of equivalent sites: 3 equivalent sites

Atom type 3
Profile: P-0.000000
PSP type: 0
Localized electrons: 0.050000
Atomic charge: -0.45
Num. of equivalent sites: 1 site

Atom type 4
Profile: P-0.000000
PSP type: 0
Localized electrons: 0.049500
Atomic charge: -0.369
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Fe, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for P, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Fe, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for P, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Fe, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for P, 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: 30-04-2020