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Re2TeSe3

Alexandria ALEX

Alex-ID: agm005691931 · Space group: C2/m (#12)

Basic Information

Formula
Re2TeSe3
Alex-ID
agm005691931
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.12
ų
Cell a
3.2904
Å
Cell b
8.8175
Å
Cell c
10.3239
Å
α angle
97.95
°
β angle
80.83
°
γ angle
79.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2TeSe3
Re
4.00 · 33.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-0.2186
eV/atom
Corrected total energy
-79.6428
eV
Raw total energy
-79.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

ReTeSe ReSe2

Computed at

2023-08-24 22:00:34.843661

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: agm005691931).

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 agm005691931
data_agm005691931
_cell_length_a     3.29043
_cell_length_b     8.81750
_cell_length_c     10.32392
_cell_angle_alpha  97.94547
_cell_angle_beta   80.83028
_cell_angle_gamma  79.24644
_cell_volume       286.12151
_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
  Re1 Re 0.84387 0.40615 0.90611 1.00000
  Re2 Re 0.15613 0.59385 0.09389 1.00000
  Re3 Re 0.65325 0.10487 0.58863 1.00000
  Re4 Re 0.34675 0.89513 0.41137 1.00000
  Te1 Te 0.44275 0.42511 0.68939 1.00000
  Te2 Te 0.55725 0.57489 0.31061 1.00000
  Se1 Se 0.05096 0.11271 0.78537 1.00000
  Se2 Se 0.94904 0.88729 0.21463 1.00000
  Se3 Se 0.68223 0.69475 0.94079 1.00000
  Se4 Se 0.31777 0.30525 0.05921 1.00000
  Se5 Se 0.80159 0.81893 0.57789 1.00000
  Se6 Se 0.19841 0.18107 0.42211 1.00000
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