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Cr4Re5

Alexandria ALEX

Alex-ID: agm005504758 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Re5
Alex-ID
agm005504758
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.80
ų
Cell a
6.5758
Å
Cell b
6.5758
Å
Cell c
6.5758
Å
α angle
93.03
°
β angle
93.03
°
γ angle
153.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Re5
Cr
4.00 · 44.4%
Re
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
0.1450
eV/atom
Corrected total energy
-99.4292
eV
Raw total energy
-99.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4912
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Cr7Re6 Re

Computed at

2023-03-19 12:49:52.423275

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: agm005504758).

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 agm005504758
data_agm005504758
_cell_length_a     6.57583
_cell_length_b     6.57583
_cell_length_c     6.57583
_cell_angle_alpha  93.02786
_cell_angle_beta   93.02786
_cell_angle_gamma  153.42596
_cell_volume       123.79971
_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 0.34361 0.34361 1.00000
  Cr2 Cr 0.00000 0.65639 0.65639 1.00000
  Cr3 Cr 0.65639 0.00000 0.65639 1.00000
  Cr4 Cr 0.34361 0.00000 0.34361 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.66792 0.33208 0.00000 1.00000
  Re3 Re 0.66792 0.66792 0.33585 1.00000
  Re4 Re 0.33208 0.33208 0.66415 1.00000
  Re5 Re 0.33208 0.66792 0.00000 1.00000
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