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MoH2

Alexandria ALEX

Alex-ID: agm090779660 · Space group: Pnma (#62)

Basic Information

Formula
MoH2
Alex-ID
agm090779660
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
82.37
ų
Cell a
3.0896
Å
Cell b
4.9367
Å
Cell c
5.4008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH2
Mo
4.00 · 33.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-69.4819
eV
Raw total energy
-69.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
2.7689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Mo2H3 H2

Computed at

2025-05-26 19:44:46

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: agm090779660).

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 agm090779660
data_agm090779660
_cell_length_a     3.08956
_cell_length_b     4.93675
_cell_length_c     5.40080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.37496
_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 0.75000 0.73747 0.91654 1.00000
  Mo2 Mo 0.25000 0.76253 0.41654 1.00000
  Mo3 Mo 0.25000 0.26253 0.08346 1.00000
  Mo4 Mo 0.75000 0.23747 0.58346 1.00000
  H1 H 0.75000 0.98346 0.32579 1.00000
  H2 H 0.75000 0.62244 0.58271 1.00000
  H3 H 0.25000 0.51654 0.82579 1.00000
  H4 H 0.25000 0.87756 0.08271 1.00000
  H5 H 0.25000 0.37756 0.41729 1.00000
  H6 H 0.25000 0.01654 0.67421 1.00000
  H7 H 0.75000 0.12244 0.91729 1.00000
  H8 H 0.75000 0.48346 0.17421 1.00000
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