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Th3ReTe2

Alexandria ALEX

Alex-ID: agm005758624 · Space group: C2/m (#12)

Basic Information

Formula
Th3ReTe2
Alex-ID
agm005758624
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.04
ų
Cell a
7.5304
Å
Cell b
8.0234
Å
Cell c
7.5084
Å
α angle
81.03
°
β angle
59.90
°
γ angle
71.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3ReTe2
Th
6.00 · 50.0%
Re
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7648
eV/atom
Corrected total energy
-91.1749
eV
Raw total energy
-91.1749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0426
eV
DOS at Fermi level
6.4409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

Th3ReTe2

Computed at

2023-08-25 06:24:35.170482

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: agm005758624).

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 agm005758624
data_agm005758624
_cell_length_a     7.53041
_cell_length_b     8.02340
_cell_length_c     7.50837
_cell_angle_alpha  81.03068
_cell_angle_beta   59.90289
_cell_angle_gamma  71.88659
_cell_volume       373.03838
_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
  Th1 Th 0.56011 0.21156 0.36832 1.00000
  Th2 Th 0.70068 0.79271 1.00000 1.00000
  Th3 Th 0.43989 0.78844 0.63168 1.00000
  Th4 Th 0.07158 0.78844 0.36832 1.00000
  Th5 Th 0.92842 0.21156 0.63168 1.00000
  Th6 Th 0.29932 0.20729 0.00000 1.00000
  Re1 Re 0.33157 1.00000 0.33687 1.00000
  Re2 Re 0.66843 0.00000 0.66313 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84493 0.50000 0.31014 1.00000
  Te4 Te 0.15507 0.50000 0.68986 1.00000
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