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ReCl

Alexandria ALEX

Alex-ID: agm005494600 · Space group: Pnma (#62)

Basic Information

Formula
ReCl
Alex-ID
agm005494600
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
194.93
ų
Cell a
3.2298
Å
Cell b
5.1813
Å
Cell c
11.6486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReCl
Re
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8734
eV/atom
Formation energy
0.1281
eV/atom
Corrected total energy
-53.7828
eV
Raw total energy
-53.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1202
eV
DOS at Fermi level
4.3079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1603_spg62

Decomposition

ReCl3 Re

Computed at

2023-03-18 18:26:55.634517

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: agm005494600).

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 agm005494600
data_agm005494600
_cell_length_a     3.22980
_cell_length_b     5.18128
_cell_length_c     11.64855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.93283
_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 0.75000 0.34251 0.99037 1.00000
  Re2 Re 0.25000 0.84251 0.50963 1.00000
  Re3 Re 0.75000 0.15749 0.49037 1.00000
  Re4 Re 0.25000 0.65749 0.00963 1.00000
  Cl1 Cl 0.75000 0.99284 0.13330 1.00000
  Cl2 Cl 0.25000 0.49284 0.36670 1.00000
  Cl3 Cl 0.75000 0.50716 0.63330 1.00000
  Cl4 Cl 0.25000 0.00716 0.86670 1.00000
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