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Cr3(W10C3)2

Alexandria ALEX

Alex-ID: agm005274185 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Cr3(W10C3)2
Alex-ID
agm005274185
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
390.49
ų
Cell a
8.2043
Å
Cell b
8.2043
Å
Cell c
8.2043
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3(W10C3)2
Cr
3.00 · 10.3%
W
20.00 · 69.0%
C
6.00 · 20.7%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
0.1759
eV/atom
Corrected total energy
-338.1750
eV
Raw total energy
-338.1750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2745
Total magnetisation
0.6088
μB

Additional Information

Prototype ID

A3B6C20_0_spg225

Decomposition

Cr21(WC3)2 WC W

Computed at

2023-05-12 10:52:49.039185

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: agm005274185).

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 agm005274185
data_agm005274185
_cell_length_a     8.20429
_cell_length_b     8.20429
_cell_length_c     8.20429
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       390.48773
_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
  Cr2 Cr 0.75000 0.75000 0.75000 1.00000
  Cr3 Cr 0.25000 0.25000 0.25000 1.00000
  W1 W 0.33552 0.00000 0.00000 1.00000
  W2 W 0.33552 0.66448 0.00000 1.00000
  W3 W 0.33552 0.00000 0.66448 1.00000
  W4 W 0.00000 0.66448 0.33552 1.00000
  W5 W 0.00000 0.00000 0.33552 1.00000
  W6 W 0.66448 0.00000 0.33552 1.00000
  W7 W 0.00000 0.33552 0.66448 1.00000
  W8 W 0.66448 0.33552 0.00000 1.00000
  W9 W 0.00000 0.33552 0.00000 1.00000
  W10 W 0.66448 0.00000 0.00000 1.00000
  W11 W 0.00000 0.00000 0.66448 1.00000
  W12 W 0.00000 0.66448 0.00000 1.00000
  W13 W 0.14142 0.61953 0.61953 1.00000
  W14 W 0.61953 0.61953 0.14142 1.00000
  W15 W 0.61953 0.14142 0.61953 1.00000
  W16 W 0.61953 0.61953 0.61953 1.00000
  W17 W 0.85858 0.38047 0.38047 1.00000
  W18 W 0.38047 0.38047 0.85858 1.00000
  W19 W 0.38047 0.85858 0.38047 1.00000
  W20 W 0.38047 0.38047 0.38047 1.00000
  C1 C 0.27891 0.72109 0.72109 1.00000
  C2 C 0.27891 0.27891 0.72109 1.00000
  C3 C 0.27891 0.72109 0.27891 1.00000
  C4 C 0.72109 0.27891 0.27891 1.00000
  C5 C 0.72109 0.72109 0.27891 1.00000
  C6 C 0.72109 0.27891 0.72109 1.00000
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