Navigation

HEAS Data Platform · Materials Science Database

Cr2Re3W

Alexandria ALEX

Alex-ID: agm033017924 · Space group: Cmmm (#65)

Basic Information

Formula
Cr2Re3W
Alex-ID
agm033017924
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.10
ų
Cell a
6.7831
Å
Cell b
6.7831
Å
Cell c
6.1594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Re3W
Cr
4.00 · 33.3%
Re
6.00 · 50.0%
W
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.0808
eV/atom
Corrected total energy
-138.1184
eV
Raw total energy
-138.1184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
10.6283
Total magnetisation
0.0354
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Cr7Re6 Re W

Computed at

2024-10-22 05:11:17.948430

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: agm033017924).

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 agm033017924
data_agm033017924
_cell_length_a     6.78306
_cell_length_b     6.78306
_cell_length_c     6.15938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11334
_cell_volume       170.10213
_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 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.83184 0.16816 0.00000 1.00000
  Cr4 Cr 0.16816 0.83184 0.00000 1.00000
  Re1 Re 0.33590 0.66410 0.23935 1.00000
  Re2 Re 0.00000 0.00000 0.76058 1.00000
  Re3 Re 0.66410 0.33590 0.76065 1.00000
  Re4 Re 0.33590 0.66410 0.76065 1.00000
  Re5 Re 0.66410 0.33590 0.23935 1.00000
  Re6 Re 0.00000 0.00000 0.23942 1.00000
  W1 W 0.83526 0.16474 0.50000 1.00000
  W2 W 0.16474 0.83526 0.50000 1.00000
Get direct link