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BH7W2

Alexandria ALEX

Alex-ID: agm006197838 · Space group: P1 (#1)

Basic Information

Formula
BH7W2
Alex-ID
agm006197838
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
91.72
ų
Cell a
5.2532
Å
Cell b
4.3875
Å
Cell c
4.9109
Å
α angle
89.66
°
β angle
92.66
°
γ angle
125.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH7W2
H
7.00 · 70.0%
B
1.00 · 10.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3252
eV/atom
Formation energy
0.2358
eV/atom
Corrected total energy
-52.9038
eV
Raw total energy
-52.9038
eV

Electronic Structure

Indirect band gap
0.0352
eV
Direct band gap
0.1646
eV
DOS at Fermi level
1.1631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

BH9 BW2 W

Computed at

2023-10-25 07:14:16

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: agm006197838).

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 agm006197838
data_agm006197838
_cell_length_a     5.25325
_cell_length_b     4.38747
_cell_length_c     4.91093
_cell_angle_alpha  89.66248
_cell_angle_beta   92.66442
_cell_angle_gamma  125.75909
_cell_volume       91.72019
_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
  H1 H 0.90514 0.79715 0.29954 1.00000
  H2 H 0.91669 0.80050 0.78066 1.00000
  H3 H 0.48602 0.27238 0.80324 1.00000
  H4 H 0.82105 0.27134 0.05859 1.00000
  H5 H 0.49594 0.89445 0.31221 1.00000
  H6 H 0.47500 0.38992 0.31256 1.00000
  H7 H 0.20909 0.61538 0.79581 1.00000
  B1 B 0.08947 0.35509 0.01329 1.00000
  W1 W 0.22731 0.95089 0.04749 1.00000
  W2 W 0.60667 0.71028 0.04477 1.00000
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