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Cr2Re2W

Alexandria ALEX

Alex-ID: agm005949367 · Space group: P-1 (#2)

Basic Information

Formula
Cr2Re2W
Alex-ID
agm005949367
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.14
ų
Cell a
4.9673
Å
Cell b
5.2538
Å
Cell c
6.9093
Å
α angle
101.74
°
β angle
98.99
°
γ angle
121.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Re2W
Cr
4.00 · 40.0%
Re
4.00 · 40.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
0.1737
eV/atom
Corrected total energy
-112.4553
eV
Raw total energy
-112.4553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
8.3546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1486_spg2

Decomposition

Cr7Re6 Re W

Computed at

2023-08-03 15:54:26.294697

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: agm005949367).

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 agm005949367
data_agm005949367
_cell_length_a     4.96730
_cell_length_b     5.25384
_cell_length_c     6.90928
_cell_angle_alpha  101.74299
_cell_angle_beta   98.98515
_cell_angle_gamma  121.89687
_cell_volume       142.13941
_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 0.30217 0.00809 0.08642 1.00000
  Cr2 Cr 0.50162 0.73654 0.51340 1.00000
  Cr3 Cr 0.69783 0.99191 0.91358 1.00000
  Cr4 Cr 0.49838 0.26346 0.48660 1.00000
  Re1 Re 0.28917 0.49805 0.09820 1.00000
  Re2 Re 0.09300 0.43397 0.69627 1.00000
  Re3 Re 0.90699 0.56603 0.30373 1.00000
  Re4 Re 0.71083 0.50195 0.90181 1.00000
  W1 W 0.89097 0.05402 0.29925 1.00000
  W2 W 0.10902 0.94598 0.70075 1.00000
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