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TaNbSb

Alexandria ALEX

Alex-ID: agm002294593 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaNbSb
Alex-ID
agm002294593
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
238.52
ų
Cell a
3.5170
Å
Cell b
7.4667
Å
Cell c
9.0827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbSb
Sb
4.00 · 33.3%
Nb
4.00 · 33.3%
Ta
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2267
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-104.1259
eV
Raw total energy
-104.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_21_spg62

Decomposition

Nb5Sb4 Ta3Sb Nb3Sb

Computed at

2018-11-13 09:41:52

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: agm002294593).

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 agm002294593
data_agm002294593
_cell_length_a     3.51702
_cell_length_b     7.46669
_cell_length_c     9.08269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.51605
_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 0.75000 0.23300 0.15918 1.00000
  Sb2 Sb 0.25000 0.26701 0.65918 1.00000
  Sb3 Sb 0.75000 0.73300 0.34082 1.00000
  Sb4 Sb 0.25000 0.76701 0.84082 1.00000
  Nb1 Nb 0.25000 0.63355 0.56091 1.00000
  Nb2 Nb 0.75000 0.36647 0.43909 1.00000
  Nb3 Nb 0.25000 0.13355 0.93909 1.00000
  Nb4 Nb 0.75000 0.86647 0.06091 1.00000
  Ta1 Ta 0.25000 0.03540 0.37838 1.00000
  Ta2 Ta 0.75000 0.46462 0.87838 1.00000
  Ta3 Ta 0.25000 0.53540 0.12162 1.00000
  Ta4 Ta 0.75000 0.96462 0.62162 1.00000
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