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Ta4Sn(TeSe)4

Alexandria ALEX

Alex-ID: agm021103159 · Space group: F-43m (#216)

Basic Information

Formula
Ta4Sn(TeSe)4
Alex-ID
agm021103159
Elements
4
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
351.11
ų
Cell a
7.9187
Å
Cell b
7.9187
Å
Cell c
7.9187
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Sn(TeSe)4
Ta
4.00 · 30.8%
Sn
1.00 · 7.7%
Te
4.00 · 30.8%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-84.4207
eV
Raw total energy
-84.4207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2244
Total magnetisation
1.5295
μB

Additional Information

Prototype ID

AB4C4D4_5_spg216

Decomposition

Ta3SnSe6 SnTe Ta2Te3 TaTe2

Computed at

2024-12-09 15:39:18

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: agm021103159).

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 agm021103159
data_agm021103159
_cell_length_a     7.91865
_cell_length_b     7.91865
_cell_length_c     7.91865
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       351.10620
_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 0.46216 0.84595 0.84595 1.00000
  Ta2 Ta 0.84595 0.84595 0.46216 1.00000
  Ta3 Ta 0.84595 0.46216 0.84595 1.00000
  Ta4 Ta 0.84595 0.84595 0.84595 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Te1 Te 0.67816 0.10728 0.10728 1.00000
  Te2 Te 0.10728 0.10728 0.67816 1.00000
  Te3 Te 0.10728 0.67816 0.10728 1.00000
  Te4 Te 0.10728 0.10728 0.10728 1.00000
  Se1 Se 0.13612 0.62129 0.62129 1.00000
  Se2 Se 0.62129 0.62129 0.13612 1.00000
  Se3 Se 0.62129 0.13612 0.62129 1.00000
  Se4 Se 0.62129 0.62129 0.62129 1.00000
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