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Cu(ReCl)2

Alexandria ALEX

Alex-ID: agm005406920 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu(ReCl)2
Alex-ID
agm005406920
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.07
ų
Cell a
6.4148
Å
Cell b
6.4148
Å
Cell c
6.4148
Å
α angle
144.61
°
β angle
144.61
°
γ angle
50.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(ReCl)2
Cu
1.00 · 20.0%
Re
2.00 · 40.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
1.4460
eV/atom
Formation energy
0.8499
eV/atom
Corrected total energy
-27.3146
eV
Raw total energy
-27.3146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
5.9679
Total magnetisation
0.3272
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ReCl3 Cu Re

Computed at

2023-03-17 12:07:30.216879

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: agm005406920).

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 agm005406920
data_agm005406920
_cell_length_a     6.41481
_cell_length_b     6.41481
_cell_length_c     6.41481
_cell_angle_alpha  144.61157
_cell_angle_beta   144.61157
_cell_angle_gamma  50.91375
_cell_volume       88.06887
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.59712 0.59712 0.00000 1.00000
  Re2 Re 0.40288 0.40288 0.00000 1.00000
  Cl1 Cl 0.25000 0.75000 0.50000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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