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BMo2H7

Alexandria ALEX

Alex-ID: agm006197883 · Space group: P1 (#1)

Basic Information

Formula
BMo2H7
Alex-ID
agm006197883
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
66.74
ų
Cell a
4.4136
Å
Cell b
4.4398
Å
Cell c
4.6384
Å
α angle
118.97
°
β angle
64.19
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
B
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3106
eV/atom
Formation energy
0.1869
eV/atom
Corrected total energy
-49.1484
eV
Raw total energy
-49.1484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1003
eV
DOS at Fermi level
2.8035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_802_spg8

Decomposition

Mo2H3 BMo BH9

Computed at

2023-10-20 05:00:29

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: agm006197883).

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 agm006197883
data_agm006197883
_cell_length_a     4.41362
_cell_length_b     4.43977
_cell_length_c     4.63837
_cell_angle_alpha  118.97208
_cell_angle_beta   64.19134
_cell_angle_gamma  119.71016
_cell_volume       66.74340
_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 0.95665 0.81546 0.24426 1.00000
  H2 H 0.88343 0.78432 0.73683 1.00000
  H3 H 0.51876 0.25651 0.58640 1.00000
  H4 H 0.06313 0.43912 0.24952 1.00000
  H5 H 0.49873 0.77021 0.57533 1.00000
  H6 H 0.58041 0.31530 0.21519 1.00000
  H7 H 0.00272 0.33027 0.72615 1.00000
  Mo1 Mo 0.26328 0.06593 0.92368 1.00000
  Mo2 Mo 0.53876 0.83013 0.17969 1.00000
  B1 B 0.92652 0.45013 0.03111 1.00000
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