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Mo7H12

Alexandria ALEX

Alex-ID: agm097737500 · Space group: R-3 (#148)

Basic Information

Formula
Mo7H12
Alex-ID
agm097737500
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
140.88
ų
Cell a
5.2914
Å
Cell b
5.2918
Å
Cell c
5.2915
Å
α angle
99.76
°
β angle
99.75
°
γ angle
99.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo7H12
Mo
7.00 · 36.8%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
0.0493
eV/atom
Corrected total energy
-113.7571
eV
Raw total energy
-113.7571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A7B12_76_spg148

Decomposition

Mo2H3 H2

Computed at

2025-04-28 15:13:15

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: agm097737500).

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 agm097737500
data_agm097737500
_cell_length_a     5.29141
_cell_length_b     5.29181
_cell_length_c     5.29153
_cell_angle_alpha  99.76456
_cell_angle_beta   99.75381
_cell_angle_gamma  99.76040
_cell_volume       140.88143
_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
  Mo1 Mo 0.70046 0.43905 0.83691 1.00000
  Mo2 Mo 0.29945 0.56094 0.16316 1.00000
  Mo3 Mo 0.83686 0.70038 0.43900 1.00000
  Mo4 Mo 0.16307 0.29949 0.56096 1.00000
  Mo5 Mo 0.43904 0.83688 0.70052 1.00000
  Mo6 Mo 0.56099 0.16322 0.29950 1.00000
  Mo7 Mo 0.99991 0.00002 0.99999 1.00000
  H1 H 0.09860 0.61631 0.69902 1.00000
  H2 H 0.90186 0.38367 0.30085 1.00000
  H3 H 0.69886 0.09870 0.61634 1.00000
  H4 H 0.30122 0.90137 0.38368 1.00000
  H5 H 0.61630 0.69894 0.09868 1.00000
  H6 H 0.38362 0.30102 0.90144 1.00000
  H7 H 0.02921 0.32522 0.88822 1.00000
  H8 H 0.97072 0.67485 0.11171 1.00000
  H9 H 0.88819 0.02920 0.32528 1.00000
  H10 H 0.11172 0.97068 0.67471 1.00000
  H11 H 0.32517 0.88826 0.02932 1.00000
  H12 H 0.67473 0.11178 0.97070 1.00000
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