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Ta6Nb3Se2S3

Alexandria ALEX

Alex-ID: agm009333032 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ta6Nb3Se2S3
Alex-ID
agm009333032
Elements
4
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
535.03
ų
Cell a
3.3989
Å
Cell b
12.2916
Å
Cell c
13.6493
Å
α angle
69.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb3Se2S3
Ta
12.00 · 42.9%
Nb
6.00 · 21.4%
Se
4.00 · 14.3%
S
6.00 · 21.4%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-262.7779
eV
Raw total energy
-258.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D6_7_spg11

Decomposition

TaNbSe Ta3S2 Nb14S5 Ta

Computed at

2024-06-01 22:06:29.687012

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: agm009333032).

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 agm009333032
data_agm009333032
_cell_length_a     3.39885
_cell_length_b     12.29157
_cell_length_c     13.64926
_cell_angle_alpha  69.76415
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       535.03192
_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 0.75000 0.33000 0.27438 1.00000
  Ta2 Ta 0.25000 0.67000 0.72562 1.00000
  Ta3 Ta 0.75000 0.74526 0.19279 1.00000
  Ta4 Ta 0.25000 0.25474 0.80721 1.00000
  Ta5 Ta 0.75000 0.51605 0.40930 1.00000
  Ta6 Ta 0.25000 0.48395 0.59070 1.00000
  Ta7 Ta 0.75000 0.46112 0.76193 1.00000
  Ta8 Ta 0.25000 0.53888 0.23807 1.00000
  Ta9 Ta 0.75000 0.28866 0.62883 1.00000
  Ta10 Ta 0.25000 0.71134 0.37117 1.00000
  Ta11 Ta 0.75000 0.67983 0.55112 1.00000
  Ta12 Ta 0.25000 0.32017 0.44888 1.00000
  Nb1 Nb 0.75000 0.90887 0.59099 1.00000
  Nb2 Nb 0.25000 0.09113 0.40901 1.00000
  Nb3 Nb 0.75000 0.55275 0.06637 1.00000
  Nb4 Nb 0.25000 0.44725 0.93363 1.00000
  Nb5 Nb 0.75000 0.91461 0.34879 1.00000
  Nb6 Nb 0.25000 0.08539 0.65121 1.00000
  Se1 Se 0.75000 0.08449 0.81259 1.00000
  Se2 Se 0.25000 0.91551 0.18741 1.00000
  Se3 Se 0.75000 0.26716 0.95535 1.00000
  Se4 Se 0.25000 0.73284 0.04465 1.00000
  S1 S 0.75000 0.15941 0.51068 1.00000
  S2 S 0.25000 0.84059 0.48932 1.00000
  S3 S 0.75000 0.61272 0.86932 1.00000
  S4 S 0.25000 0.38728 0.13068 1.00000
  S5 S 0.75000 0.13133 0.26443 1.00000
  S6 S 0.25000 0.86867 0.73557 1.00000
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