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CrRe5

Alexandria ALEX

Alex-ID: agm005463512 · Space group: P6/mmm (#191)

Basic Information

Formula
CrRe5
Alex-ID
agm005463512
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
101.55
ų
Cell a
5.0762
Å
Cell b
5.0762
Å
Cell c
4.5505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrRe5
Cr
1.00 · 16.7%
Re
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6424
eV/atom
Formation energy
0.6295
eV/atom
Corrected total energy
-68.0869
eV
Raw total energy
-68.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6816
Total magnetisation
3.1206
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

Cr7Re6 Re

Computed at

2023-03-20 16:27:45.888208

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: agm005463512).

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 agm005463512
data_agm005463512
_cell_length_a     5.07619
_cell_length_b     5.07619
_cell_length_c     4.55046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       101.54557
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.33333 0.66667 0.00000 1.00000
  Re3 Re 0.50000 0.00000 0.50000 1.00000
  Re4 Re 0.50000 0.50000 0.50000 1.00000
  Re5 Re 0.66667 0.33333 0.00000 1.00000
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