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HEAS Data Platform · Materials Science Database

B4WC12

Alexandria ALEX

Alex-ID: agm071336723 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
B4WC12
Alex-ID
agm071336723
Elements
3
Sites
34
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.69
ų
Cell a
10.4718
Å
Cell b
10.4718
Å
Cell c
5.3835
Å
α angle
72.53
°
β angle
72.53
°
γ angle
28.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4WC12
B
8.00 · 23.5%
W
2.00 · 5.9%
C
24.00 · 70.6%

Energy & Stability

Energy above hull
0.8195
eV/atom
Formation energy
0.7398
eV/atom
Corrected total energy
-275.5446
eV
Raw total energy
-275.5446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1007
eV
DOS at Fermi level
7.7141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_287_spg12

Decomposition

B2W C B4C

Computed at

2024-08-05 11:50:03.505030

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: agm071336723).

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 agm071336723
data_agm071336723
_cell_length_a     10.47181
_cell_length_b     10.47181
_cell_length_c     5.38348
_cell_angle_alpha  72.52777
_cell_angle_beta   72.52777
_cell_angle_gamma  28.71775
_cell_volume       269.69136
_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
  B1 B 0.51541 0.95860 0.27457 1.00000
  B2 B 0.48459 0.04140 0.72543 1.00000
  B3 B 0.04140 0.48459 0.72543 1.00000
  B4 B 0.95860 0.51541 0.27457 1.00000
  B5 B 0.80059 0.19941 0.00000 1.00000
  B6 B 0.19941 0.80059 0.00000 1.00000
  B7 B 0.20010 0.79990 0.50000 1.00000
  B8 B 0.79990 0.20010 0.50000 1.00000
  W1 W 0.30781 0.30781 0.11784 1.00000
  W2 W 0.69219 0.69219 0.88216 1.00000
  C1 C 0.87438 0.87438 0.18768 1.00000
  C2 C 0.12562 0.12562 0.81232 1.00000
  C3 C 0.87585 0.87585 0.61113 1.00000
  C4 C 0.12415 0.12415 0.38887 1.00000
  C5 C 0.90477 0.32711 0.61043 1.00000
  C6 C 0.09523 0.67289 0.38957 1.00000
  C7 C 0.32711 0.90477 0.61043 1.00000
  C8 C 0.67289 0.09523 0.38957 1.00000
  C9 C 0.93725 0.93725 0.95616 1.00000
  C10 C 0.06275 0.06275 0.04384 1.00000
  C11 C 0.93781 0.93781 0.69419 1.00000
  C12 C 0.06219 0.06219 0.30581 1.00000
  C13 C 0.81357 0.54311 0.51676 1.00000
  C14 C 0.18643 0.45689 0.48324 1.00000
  C15 C 0.54311 0.81357 0.51676 1.00000
  C16 C 0.45689 0.18643 0.48324 1.00000
  C17 C 0.80253 0.80253 0.12106 1.00000
  C18 C 0.19747 0.19747 0.87894 1.00000
  C19 C 0.80531 0.80531 0.83637 1.00000
  C20 C 0.19469 0.19469 0.16363 1.00000
  C21 C 0.69983 0.38255 0.70296 1.00000
  C22 C 0.30017 0.61745 0.29704 1.00000
  C23 C 0.38255 0.69983 0.70296 1.00000
  C24 C 0.61745 0.30017 0.29704 1.00000
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