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MoH6

Alexandria ALEX

Alex-ID: agm073027849 · Space group: Im-3m (#229)

Basic Information

Formula
MoH6
Alex-ID
agm073027849
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
31.27
ų
Cell a
3.4374
Å
Cell b
3.4374
Å
Cell c
3.4374
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH6
Mo
1.00 · 14.3%
H
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8700
eV/atom
Formation energy
0.8447
eV/atom
Corrected total energy
-24.3567
eV
Raw total energy
-24.3567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3013
eV
DOS at Fermi level
3.1296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_46_spg2

Decomposition

Mo2H3 H2

Computed at

2024-10-28 23:44:52

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: agm073027849).

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 agm073027849
data_agm073027849
_cell_length_a     3.43742
_cell_length_b     3.43742
_cell_length_c     3.43742
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       31.26633
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75000 0.50000 0.25000 1.00000
  H2 H 0.25000 0.50000 0.75000 1.00000
  H3 H 0.50000 0.25000 0.75000 1.00000
  H4 H 0.50000 0.75000 0.25000 1.00000
  H5 H 0.25000 0.75000 0.50000 1.00000
  H6 H 0.75000 0.25000 0.50000 1.00000
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