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Ta(NbSe3)2

Alexandria ALEX

Alex-ID: agm005689760 · Space group: C2/m (#12)

Basic Information

Formula
Ta(NbSe3)2
Alex-ID
agm005689760
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.45
ų
Cell a
3.4836
Å
Cell b
7.4434
Å
Cell c
9.0979
Å
α angle
112.74
°
β angle
90.00
°
γ angle
103.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(NbSe3)2
Ta
1.00 · 11.1%
Nb
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-60.3175
eV
Raw total energy
-60.3175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2142_spg12

Decomposition

NbSe2 TaSe2

Computed at

2023-07-09 12:54:36.468324

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: agm005689760).

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 agm005689760
data_agm005689760
_cell_length_a     3.48356
_cell_length_b     7.44339
_cell_length_c     9.09789
_cell_angle_alpha  112.73546
_cell_angle_beta   90.00041
_cell_angle_gamma  103.53288
_cell_volume       210.45444
_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 1.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.67457 0.34914 0.84884 1.00000
  Nb2 Nb 0.32540 0.65088 0.15116 1.00000
  Se1 Se 0.31201 0.62404 0.85917 1.00000
  Se2 Se 0.68798 0.37598 0.14083 1.00000
  Se3 Se 0.97185 0.94372 0.19863 1.00000
  Se4 Se 0.64012 0.28023 0.53475 1.00000
  Se5 Se 0.02814 0.05629 0.80137 1.00000
  Se6 Se 0.35988 0.71977 0.46525 1.00000
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