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B2(H3W)3

Alexandria ALEX

Alex-ID: agm006192258 · Space group: C2/m (#12)

Basic Information

Formula
B2(H3W)3
Alex-ID
agm006192258
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.73
ų
Cell a
3.9538
Å
Cell b
3.9538
Å
Cell c
8.8086
Å
α angle
100.16
°
β angle
79.55
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2(H3W)3
B
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2277
eV/atom
Formation energy
0.1049
eV/atom
Corrected total energy
-79.9039
eV
Raw total energy
-79.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_432_spg2

Decomposition

BH9 BW2 W

Computed at

2024-02-01 16:36:04

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: agm006192258).

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 agm006192258
data_agm006192258
_cell_length_a     3.95377
_cell_length_b     3.95376
_cell_length_c     8.80856
_cell_angle_alpha  100.16482
_cell_angle_beta   79.55093
_cell_angle_gamma  119.95607
_cell_volume       116.72575
_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 0.07283 0.93289 0.73741 1.00000
  B2 B 0.92717 0.06711 0.26259 1.00000
  W1 W 0.27985 0.71594 0.19352 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  W3 W 0.72015 0.28406 0.80648 1.00000
  H1 H 0.06339 0.41415 0.35428 1.00000
  H2 H 0.06402 0.92858 0.35421 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.93598 0.07142 0.64579 1.00000
  H5 H 0.42187 0.07143 0.64572 1.00000
  H6 H 0.57813 0.92857 0.35428 1.00000
  H7 H 0.93661 0.58585 0.64572 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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