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ReTe3

Alexandria ALEX

Alex-ID: agm005500564 · Space group: Cmcm (#63)

Basic Information

Formula
ReTe3
Alex-ID
agm005500564
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.27
ų
Cell a
8.7602
Å
Cell b
8.7602
Å
Cell c
3.7392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTe3
Re
2.00 · 25.0%
Te
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4677
eV/atom
Formation energy
0.3952
eV/atom
Corrected total energy
-40.5847
eV
Raw total energy
-40.5847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1865_spg63

Decomposition

ReTe2 Te

Computed at

2023-03-19 05:28:26.951094

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: agm005500564).

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 agm005500564
data_agm005500564
_cell_length_a     8.76015
_cell_length_b     8.76015
_cell_length_c     3.73915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.62320
_cell_volume       227.27141
_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 0.55212 0.44788 0.75000 1.00000
  Re2 Re 0.44788 0.55212 0.25000 1.00000
  Te1 Te 0.23908 0.76092 0.75000 1.00000
  Te2 Te 0.76092 0.23908 0.25000 1.00000
  Te3 Te 0.64159 0.85105 0.75000 1.00000
  Te4 Te 0.35841 0.14895 0.25000 1.00000
  Te5 Te 0.85105 0.64159 0.25000 1.00000
  Te6 Te 0.14895 0.35841 0.75000 1.00000
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