Ti Color: (,,)
Ti Size: Å
Al Color: (,,)
Al Size: Å
TiTi Connection Max. Length: Å
TiAl Connection Max. Length: Å
AlAl Connection Max. Length: Å
TiTi Connection Radius: Å
TiAl Connection Radius: Å
AlAl Connection Radius: Å
Bader Coefficient:
Scale Sphere Postition X-Shift:
Scale Sphere Position Y-Compress:
Show Scale Spheres:
Atom Centered
Polyhedron Radius: Å
Material Transparency:
Material Color: (,,)
Non Centered
Material Transparency:
Material Color: (,,)
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: 0.187
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)
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