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BeMoH6

Alexandria ALEX

Alex-ID: agm076135592 · Space group: P1 (#1)

Basic Information

Formula
BeMoH6
Alex-ID
agm076135592
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
47.93
ų
Cell a
4.9709
Å
Cell b
4.9105
Å
Cell c
3.2425
Å
α angle
68.91
°
β angle
69.13
°
γ angle
40.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeMoH6
Be
1.00 · 12.5%
Mo
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-33.8354
eV
Raw total energy
-33.8354
eV

Electronic Structure

Indirect band gap
0.4095
eV
Direct band gap
0.6300
eV
DOS at Fermi level
0.0393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_3_spg12

Decomposition

Mo2H3 H2 BeH4

Computed at

2025-06-25 17:40:52

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: agm076135592).

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 agm076135592
data_agm076135592
_cell_length_a     4.97094
_cell_length_b     4.91054
_cell_length_c     3.24252
_cell_angle_alpha  68.90887
_cell_angle_beta   69.12818
_cell_angle_gamma  40.94223
_cell_volume       47.92825
_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
  Be1 Be 0.80101 0.72512 0.88828 1.00000
  Mo1 Mo 0.54888 0.43905 0.64196 1.00000
  H1 H 0.25070 0.64920 0.24734 1.00000
  H2 H 0.72728 0.68301 0.47709 1.00000
  H3 H 0.83292 0.35472 0.11581 1.00000
  H4 H 0.29851 0.27477 0.91560 1.00000
  H5 H 0.67733 0.10877 0.36663 1.00000
  H6 H 0.11336 0.01537 0.59729 1.00000
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