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Ta(Nb4S)2

Alexandria ALEX

Alex-ID: agm003525035 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ta(Nb4S)2
Alex-ID
agm003525035
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.00
ų
Cell a
4.7971
Å
Cell b
6.9929
Å
Cell c
6.9929
Å
α angle
67.04
°
β angle
90.10
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(Nb4S)2
Ta
1.00 · 9.1%
Nb
8.00 · 72.7%
S
2.00 · 18.2%

Energy & Stability

Energy above hull
0.5679
eV/atom
Formation energy
0.0568
eV/atom
Corrected total energy
-100.0407
eV
Raw total energy
-98.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_303_spg12

Decomposition

Ta2Nb TaNb4 Nb14S5

Computed at

2022-03-18 07:32:04.551529

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: agm003525035).

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 agm003525035
data_agm003525035
_cell_length_a     4.79706
_cell_length_b     6.99287
_cell_length_c     6.99287
_cell_angle_alpha  67.04338
_cell_angle_beta   90.10022
_cell_angle_gamma  90.10022
_cell_volume       215.99845
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.27705 0.38745 0.80067 1.00000
  Nb2 Nb 0.72295 0.19933 0.61255 1.00000
  Nb3 Nb 0.23416 0.78969 0.78969 1.00000
  Nb4 Nb 0.76584 0.21031 0.21031 1.00000
  Nb5 Nb 0.27705 0.80067 0.38745 1.00000
  Nb6 Nb 0.72295 0.61255 0.19933 1.00000
  Nb7 Nb 0.76877 0.60774 0.60774 1.00000
  Nb8 Nb 0.23123 0.39226 0.39226 1.00000
  S1 S 0.72567 0.82145 0.82145 1.00000
  S2 S 0.27433 0.17855 0.17855 1.00000
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