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ReCl2

Alexandria ALEX

Alex-ID: agm005442726 · Space group: I4/mcm (#140)

Basic Information

Formula
ReCl2
Alex-ID
agm005442726
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
107.64
ų
Cell a
5.2066
Å
Cell b
5.2066
Å
Cell c
5.2066
Å
α angle
106.39
°
β angle
106.39
°
γ angle
115.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReCl2
Re
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
1.2641
eV/atom
Formation energy
0.2705
eV/atom
Corrected total energy
-28.2887
eV
Raw total energy
-28.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.3418
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

ReCl3 Re

Computed at

2023-03-19 08:20:06.460620

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: agm005442726).

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 agm005442726
data_agm005442726
_cell_length_a     5.20661
_cell_length_b     5.20661
_cell_length_c     5.20661
_cell_angle_alpha  106.38853
_cell_angle_beta   106.38853
_cell_angle_gamma  115.82993
_cell_volume       107.63878
_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 0.25000 0.25000 0.00000 1.00000
  Re2 Re 0.75000 0.75000 0.00000 1.00000
  Cl1 Cl 0.80677 0.30677 0.11353 1.00000
  Cl2 Cl 0.19323 0.69323 0.88647 1.00000
  Cl3 Cl 0.30677 0.19323 0.50000 1.00000
  Cl4 Cl 0.69323 0.80677 0.50000 1.00000
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