B3(WC5)4
Alexandria ALEXAlex-ID: agm070631995 · Space group: P1 (#1)
Basic Information
Formula
B3(WC5)4
Alex-ID
agm070631995
Elements
3
Sites
54
Space group
P1 (#1)
Crystal system
triclinic
Volume
481.90
ų
Cell a
6.8329
Å
Cell b
7.2776
Å
Cell c
10.0803
Å
α angle
105.53
°
β angle
91.93
°
γ angle
86.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B3(WC5)4
B
6.00 · 11.1%
W
8.00 · 14.8%
C
40.00 · 74.1%
Energy & Stability
Energy above hull
0.8648
eV/atom
Formation energy
0.7734
eV/atom
Corrected total energy
-470.8842
eV
Raw total energy
-470.8842
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
11.2468
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C20_20_spg1
Decomposition
WC BW C
Computed at
2024-07-11 22:12:08.393331
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: agm070631995).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070631995
data_agm070631995
_cell_length_a 6.83291
_cell_length_b 7.27764
_cell_length_c 10.08034
_cell_angle_alpha 105.53354
_cell_angle_beta 91.93151
_cell_angle_gamma 86.33269
_cell_volume 481.89935
_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 0.04617 0.53705 0.27293 1.00000
B2 B 0.91360 0.57697 0.72038 1.00000
B3 B 0.68947 0.07719 0.59479 1.00000
B4 B 0.29591 0.07259 0.45145 1.00000
B5 B 0.51566 0.70643 0.11597 1.00000
B6 B 0.52189 0.27909 0.08252 1.00000
W1 W 0.00354 0.71174 0.96629 1.00000
W2 W 0.44590 0.49935 0.51575 1.00000
W3 W 0.06011 0.61321 0.51755 1.00000
W4 W 0.83842 0.28054 0.49028 1.00000
W5 W 0.69303 0.99809 0.11581 1.00000
W6 W 0.39231 0.83991 0.92852 1.00000
W7 W 0.58209 0.45097 0.93048 1.00000
W8 W 0.18366 0.43732 0.04856 1.00000
C1 C 0.66935 0.72323 0.00613 1.00000
C2 C 0.38256 0.11358 0.09190 1.00000
C3 C 0.27803 0.74085 0.09037 1.00000
C4 C 0.70583 0.20623 0.99160 1.00000
C5 C 0.01875 0.72412 0.20961 1.00000
C6 C 0.01563 0.29916 0.88469 1.00000
C7 C 0.06217 0.30240 0.19593 1.00000
C8 C 0.97750 0.78829 0.73657 1.00000
C9 C 0.94816 0.06356 0.31904 1.00000
C10 C 0.98917 0.07836 0.66473 1.00000
C11 C 0.79850 0.07929 0.73787 1.00000
C12 C 0.18415 0.04197 0.30552 1.00000
C13 C 0.41204 0.86558 0.73925 1.00000
C14 C 0.55385 0.43107 0.24553 1.00000
C15 C 0.54257 0.65690 0.26032 1.00000
C16 C 0.35390 0.48441 0.79323 1.00000
C17 C 0.39676 0.87624 0.47413 1.00000
C18 C 0.56293 0.27270 0.60271 1.00000
C19 C 0.35013 0.25043 0.56599 1.00000
C20 C 0.61399 0.90458 0.47652 1.00000
C21 C 0.04501 0.41716 0.62860 1.00000
C22 C 0.84506 0.57487 0.36456 1.00000
C23 C 0.68146 0.59351 0.71516 1.00000
C24 C 0.25643 0.55732 0.35045 1.00000
C25 C 0.85373 0.86556 0.26951 1.00000
C26 C 0.10368 0.22603 0.75670 1.00000
C27 C 0.08583 0.88290 0.64144 1.00000
C28 C 0.88845 0.22868 0.24590 1.00000
C29 C 0.81345 0.23195 0.87788 1.00000
C30 C 0.21272 0.82283 0.23704 1.00000
C31 C 0.25645 0.19444 0.22683 1.00000
C32 C 0.78952 0.89340 0.75839 1.00000
C33 C 0.30552 0.83112 0.60903 1.00000
C34 C 0.74536 0.39350 0.31232 1.00000
C35 C 0.71582 0.76468 0.35136 1.00000
C36 C 0.22510 0.33900 0.69388 1.00000
C37 C 0.54617 0.45113 0.71691 1.00000
C38 C 0.35098 0.73192 0.33391 1.00000
C39 C 0.37711 0.37291 0.31150 1.00000
C40 C 0.61960 0.79345 0.74927 1.00000
