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Mo2H3

Alexandria ALEX

Alex-ID: agm089724924 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mo2H3
Alex-ID
agm089724924
Elements
2
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
151.88
ų
Cell a
5.2562
Å
Cell b
4.7781
Å
Cell c
6.0474
Å
α angle
90.00
°
β angle
89.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2H3
Mo
8.00 · 40.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-126.9414
eV
Raw total energy
-126.9414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_409_spg15

Decomposition

Mo2H3

Computed at

2025-05-26 21:20:11

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: agm089724924).

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 agm089724924
data_agm089724924
_cell_length_a     5.25616
_cell_length_b     4.77811
_cell_length_c     6.04742
_cell_angle_alpha  90.00000
_cell_angle_beta   89.71337
_cell_angle_gamma  90.00000
_cell_volume       151.87604
_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 0.92260 0.74739 0.37674 1.00000
  Mo2 Mo 0.07740 0.25261 0.62326 1.00000
  Mo3 Mo 0.07740 0.24739 0.12326 1.00000
  Mo4 Mo 0.92260 0.75261 0.87674 1.00000
  Mo5 Mo 0.59380 0.23925 0.87529 1.00000
  Mo6 Mo 0.40620 0.76075 0.12471 1.00000
  Mo7 Mo 0.40620 0.73925 0.62471 1.00000
  Mo8 Mo 0.59380 0.26075 0.37529 1.00000
  H1 H 0.80106 0.98727 0.64234 1.00000
  H2 H 0.19894 0.01273 0.35766 1.00000
  H3 H 0.19894 0.48727 0.85766 1.00000
  H4 H 0.80106 0.51273 0.14234 1.00000
  H5 H 0.58387 0.87150 0.37625 1.00000
  H6 H 0.41613 0.12850 0.62375 1.00000
  H7 H 0.41613 0.37150 0.12375 1.00000
  H8 H 0.58387 0.62850 0.87625 1.00000
  H9 H 0.77500 0.49189 0.60398 1.00000
  H10 H 0.22500 0.50811 0.39602 1.00000
  H11 H 0.22500 0.99189 0.89602 1.00000
  H12 H 0.77500 0.00811 0.10398 1.00000
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