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Mo2H3

Alexandria ALEX

Alex-ID: agm098412639 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mo2H3
Alex-ID
agm098412639
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.18
ų
Cell a
5.3129
Å
Cell b
4.8213
Å
Cell c
6.0975
Å
α angle
90.07
°
β angle
90.04
°
γ angle
90.74
°

Composition

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

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.0063
eV/atom
Corrected total energy
-125.6525
eV
Raw total energy
-125.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
6.3915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4092_spg62

Decomposition

Mo2H3

Computed at

2025-04-29 16:36:03

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: agm098412639).

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 agm098412639
data_agm098412639
_cell_length_a     5.31293
_cell_length_b     4.82134
_cell_length_c     6.09746
_cell_angle_alpha  90.07300
_cell_angle_beta   90.04482
_cell_angle_gamma  90.73823
_cell_volume       156.17589
_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 0.14171 0.30854 0.64781 1.00000
  Mo2 Mo 0.81454 0.79170 0.13939 1.00000
  Mo3 Mo 0.14653 0.27974 0.15176 1.00000
  Mo4 Mo 0.81835 0.76133 0.65487 1.00000
  Mo5 Mo 0.32309 0.76824 0.40574 1.00000
  Mo6 Mo 0.64691 0.28772 0.90508 1.00000
  Mo7 Mo 0.31886 0.76811 0.90524 1.00000
  Mo8 Mo 0.64769 0.29984 0.40299 1.00000
  H1 H 0.29787 0.15527 0.89262 1.00000
  H2 H 0.47335 0.48958 0.14961 1.00000
  H3 H 0.51019 0.98663 0.11377 1.00000
  H4 H 0.49856 0.90478 0.67252 1.00000
  H5 H 0.30724 0.15526 0.40348 1.00000
  H6 H 0.67752 0.90724 0.39913 1.00000
  H7 H 0.14057 0.90910 0.64899 1.00000
  H8 H 0.81589 0.15196 0.65310 1.00000
  H9 H 0.48458 0.47734 0.65522 1.00000
  H10 H 0.82577 0.40397 0.15954 1.00000
  H11 H 0.97399 0.52828 0.87395 1.00000
  H12 H 0.13678 0.66539 0.16519 1.00000
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