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BH6Au

Alexandria ALEX

Alex-ID: agm076120132 · Space group: P1 (#1)

Basic Information

Formula
BH6Au
Alex-ID
agm076120132
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.25
ų
Cell a
4.8642
Å
Cell b
5.1653
Å
Cell c
5.8088
Å
α angle
53.17
°
β angle
63.28
°
γ angle
54.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH6Au
B
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1305
eV/atom
Formation energy
0.0365
eV/atom
Corrected total energy
-29.1008
eV
Raw total energy
-29.1008
eV

Electronic Structure

Indirect band gap
4.2832
eV
Direct band gap
4.4407
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

B2H5 BH9 Au

Computed at

2025-06-25 20:24:19

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: agm076120132).

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 agm076120132
data_agm076120132
_cell_length_a     4.86421
_cell_length_b     5.16534
_cell_length_c     5.80876
_cell_angle_alpha  53.16827
_cell_angle_beta   63.28406
_cell_angle_gamma  54.80611
_cell_volume       94.24662
_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 0.23518 0.88015 0.91790 1.00000
  H1 H 0.00163 0.82512 0.95935 1.00000
  H2 H 0.58793 0.57725 0.56734 1.00000
  H3 H 0.49222 0.57312 0.99361 1.00000
  H4 H 0.74514 0.38173 0.54047 1.00000
  H5 H 0.12829 0.03921 0.06813 1.00000
  H6 H 0.32257 0.07657 0.67093 1.00000
  Au1 Au 0.48705 0.64684 0.28226 1.00000
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