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BSbH6

Alexandria ALEX

Alex-ID: agm079223540 · Space group: P1 (#1)

Basic Information

Formula
BSbH6
Alex-ID
agm079223540
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.68
ų
Cell a
5.0405
Å
Cell b
5.4951
Å
Cell c
5.1139
Å
α angle
68.95
°
β angle
81.54
°
γ angle
57.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BSbH6
B
1.00 · 12.5%
Sb
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
0.0369
eV/atom
Corrected total energy
-29.9434
eV
Raw total energy
-29.9434
eV

Electronic Structure

Indirect band gap
4.7017
eV
Direct band gap
4.7191
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

B2H5 SbH3 BH9

Computed at

2025-06-25 20:52:31

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: agm079223540).

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 agm079223540
data_agm079223540
_cell_length_a     5.04054
_cell_length_b     5.49513
_cell_length_c     5.11392
_cell_angle_alpha  68.95277
_cell_angle_beta   81.54228
_cell_angle_gamma  57.01559
_cell_volume       110.67730
_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 0.61544 0.15214 0.18092 1.00000
  Sb1 Sb 0.89730 0.73655 0.56215 1.00000
  H1 H 0.03583 0.38050 0.54953 1.00000
  H2 H 0.39320 0.13122 0.15810 1.00000
  H3 H 0.71651 0.70571 0.87111 1.00000
  H4 H 0.80125 0.10753 0.99809 1.00000
  H5 H 0.23882 0.67007 0.67918 1.00000
  H6 H 0.55165 0.36628 0.25094 1.00000
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