Navigation

HEAS Data Platform · Materials Science Database

MoH4

Alexandria ALEX

Alex-ID: agm096928653 · Space group: P1 (#1)

Basic Information

Formula
MoH4
Alex-ID
agm096928653
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
61.04
ų
Cell a
3.1362
Å
Cell b
4.4102
Å
Cell c
5.2020
Å
α angle
64.16
°
β angle
71.67
°
γ angle
87.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH4
Mo
2.00 · 20.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
0.0636
eV/atom
Corrected total energy
-46.9436
eV
Raw total energy
-46.9436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1596
eV
DOS at Fermi level
2.1430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_125_spg141

Decomposition

Mo2H3 H2

Computed at

2025-05-26 22:51:41

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: agm096928653).

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 agm096928653
data_agm096928653
_cell_length_a     3.13615
_cell_length_b     4.41016
_cell_length_c     5.20198
_cell_angle_alpha  64.16344
_cell_angle_beta   71.67268
_cell_angle_gamma  87.93999
_cell_volume       61.03975
_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 0.26863 0.35355 0.26968 1.00000
  Mo2 Mo 0.61462 0.70221 0.57083 1.00000
  H1 H 0.86852 0.45033 0.06258 1.00000
  H2 H 0.44742 0.76490 0.92992 1.00000
  H3 H 0.08616 0.44617 0.63966 1.00000
  H4 H 0.62866 0.29641 0.53646 1.00000
  H5 H 0.56742 0.99035 0.21445 1.00000
  H6 H 0.07568 0.93184 0.62909 1.00000
  H7 H 0.01910 0.77886 0.21540 1.00000
  H8 H 0.42378 0.28537 0.93193 1.00000
Get direct link