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Mo2H7C

Alexandria ALEX

Alex-ID: agm006200211 · Space group: C2/m (#12)

Basic Information

Formula
Mo2H7C
Alex-ID
agm006200211
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.67
ų
Cell a
5.3893
Å
Cell b
9.0497
Å
Cell c
9.0497
Å
α angle
21.84
°
β angle
28.30
°
γ angle
28.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5305
eV/atom
Formation energy
0.3072
eV/atom
Corrected total energy
-50.4921
eV
Raw total energy
-50.4921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_782_spg2

Decomposition

Mo2H3 H4C

Computed at

2023-11-02 10:16:55

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: agm006200211).

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 agm006200211
data_agm006200211
_cell_length_a     5.38931
_cell_length_b     9.04968
_cell_length_c     9.04974
_cell_angle_alpha  21.83789
_cell_angle_beta   28.30044
_cell_angle_gamma  28.30035
_cell_volume       72.67038
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.57719 0.63245 0.14286 1.00000
  H3 H 0.61450 0.24436 0.24437 1.00000
  H4 H 0.38550 0.75564 0.75563 1.00000
  H5 H 0.42287 0.85704 0.36764 1.00000
  H6 H 0.57713 0.14296 0.63236 1.00000
  H7 H 0.42281 0.36755 0.85714 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.74981 0.75710 0.75708 1.00000
  Mo2 Mo 0.25019 0.24290 0.24292 1.00000
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