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TaNiSb

Alexandria ALEX

Alex-ID: agm002168564 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaNiSb
Alex-ID
agm002168564
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
202.88
ų
Cell a
3.6814
Å
Cell b
6.8364
Å
Cell c
8.0611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNiSb
Sb
4.00 · 33.3%
Ni
4.00 · 33.3%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1140
eV/atom
Corrected total energy
-88.4036
eV
Raw total energy
-88.4036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1254
eV
DOS at Fermi level
1.3561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Ta5Sb4 NiSb TaNi3

Computed at

2018-06-14 06:56:08

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002168564).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002168564
data_agm002168564
_cell_length_a     3.68143
_cell_length_b     6.83643
_cell_length_c     8.06105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.87894
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sb1 Sb 0.25000 0.82686 0.39951 1.00000
  Sb2 Sb 0.75000 0.17314 0.60049 1.00000
  Sb3 Sb 0.25000 0.32686 0.10049 1.00000
  Sb4 Sb 0.75000 0.67314 0.89951 1.00000
  Ni1 Ni 0.25000 0.70048 0.11177 1.00000
  Ni2 Ni 0.75000 0.29952 0.88823 1.00000
  Ni3 Ni 0.25000 0.20048 0.38823 1.00000
  Ni4 Ni 0.75000 0.79952 0.61177 1.00000
  Ta1 Ta 0.75000 0.00050 0.14169 1.00000
  Ta2 Ta 0.25000 0.99950 0.85831 1.00000
  Ta3 Ta 0.75000 0.50050 0.35831 1.00000
  Ta4 Ta 0.25000 0.49950 0.64169 1.00000
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