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HEAS Data Platform · Materials Science Database

W3C2

Alexandria ALEX

Alex-ID: agm005508122 · Space group: Fdd2 (#43)

Basic Information

Formula
W3C2
Alex-ID
agm005508122
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
123.26
ų
Cell a
6.6414
Å
Cell b
5.6100
Å
Cell c
5.3230
Å
α angle
74.76
°
β angle
54.59
°
γ angle
50.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
W3C2
W
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4980
eV/atom
Formation energy
0.3958
eV/atom
Corrected total energy
-110.6568
eV
Raw total energy
-110.6568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.3359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_572_spg43

Decomposition

WC W

Computed at

2023-03-19 17:13:05.452532

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: agm005508122).

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 agm005508122
data_agm005508122
_cell_length_a     6.64144
_cell_length_b     5.61001
_cell_length_c     5.32303
_cell_angle_alpha  74.76125
_cell_angle_beta   54.58703
_cell_angle_gamma  50.65172
_cell_volume       123.26273
_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
  W1 W 0.25978 0.14938 0.89431 1.00000
  W2 W 0.69653 0.89431 0.14938 1.00000
  W3 W 0.35569 0.55347 0.99022 1.00000
  W4 W 0.10062 0.99022 0.55347 1.00000
  W5 W 0.89007 0.60993 0.60993 1.00000
  W6 W 0.64007 0.35993 0.35993 1.00000
  C1 C 0.66519 0.10415 0.74224 1.00000
  C2 C 0.48843 0.74224 0.10415 1.00000
  C3 C 0.50776 0.76157 0.58481 1.00000
  C4 C 0.14585 0.58481 0.76157 1.00000
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