Navigation

HEAS Data Platform · Materials Science Database

CrSiW

Alexandria ALEX

Alex-ID: agm005282413 · Space group: Amm2 (#38)

Basic Information

Formula
CrSiW
Alex-ID
agm005282413
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
156.15
ų
Cell a
4.8720
Å
Cell b
4.8720
Å
Cell c
7.6581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSiW
Cr
4.00 · 33.3%
Si
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-113.7048
eV
Raw total energy
-113.7048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
8.9856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Si4W3 Cr3Si W

Computed at

2023-05-06 05:43:26.092906

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: agm005282413).

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 agm005282413
data_agm005282413
_cell_length_a     4.87195
_cell_length_b     4.87195
_cell_length_c     7.65806
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.79091
_cell_volume       156.14881
_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 0.00294 0.99706 0.75176 1.00000
  Cr2 Cr 0.00294 0.99706 0.24824 1.00000
  Cr3 Cr 0.33820 0.17689 0.00000 1.00000
  Cr4 Cr 0.82311 0.66180 0.00000 1.00000
  Si1 Si 0.82603 0.17397 0.00000 1.00000
  Si2 Si 0.66442 0.83045 0.50000 1.00000
  Si3 Si 0.16955 0.33558 0.50000 1.00000
  Si4 Si 0.16944 0.83056 0.50000 1.00000
  W1 W 0.33411 0.66589 0.81048 1.00000
  W2 W 0.66734 0.33266 0.67814 1.00000
  W3 W 0.66734 0.33266 0.32186 1.00000
  W4 W 0.33411 0.66589 0.18952 1.00000
Get direct link