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Re8Cl

Alexandria ALEX

Alex-ID: agm005504162 · Space group: I4/mmm (#139)

Basic Information

Formula
Re8Cl
Alex-ID
agm005504162
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
141.96
ų
Cell a
6.2742
Å
Cell b
6.2742
Å
Cell c
6.2742
Å
α angle
95.89
°
β angle
95.89
°
γ angle
142.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re8Cl
Re
8.00 · 88.9%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5773
eV/atom
Formation energy
0.4117
eV/atom
Corrected total energy
-97.1338
eV
Raw total energy
-97.1338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

ReCl3 Re

Computed at

2023-03-19 12:39:30.909413

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: agm005504162).

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 agm005504162
data_agm005504162
_cell_length_a     6.27423
_cell_length_b     6.27423
_cell_length_c     6.27423
_cell_angle_alpha  95.88554
_cell_angle_beta   95.88554
_cell_angle_gamma  142.64741
_cell_volume       141.96305
_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 0.31584 0.68416 0.00000 1.00000
  Re2 Re 0.68416 0.31584 0.00000 1.00000
  Re3 Re 0.00000 0.34619 0.34619 1.00000
  Re4 Re 0.68416 0.68416 0.36833 1.00000
  Re5 Re 0.34619 0.00000 0.34619 1.00000
  Re6 Re 0.31584 0.31584 0.63167 1.00000
  Re7 Re 0.00000 0.65381 0.65381 1.00000
  Re8 Re 0.65381 0.00000 0.65381 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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