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Mo2H2C3

Alexandria ALEX

Alex-ID: agm006268043 · Space group: C2/m (#12)

Basic Information

Formula
Mo2H2C3
Alex-ID
agm006268043
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.95
ų
Cell a
5.4752
Å
Cell b
5.4752
Å
Cell c
6.3952
Å
α angle
63.62
°
β angle
63.62
°
γ angle
30.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2H2C3
Mo
2.00 · 28.6%
H
2.00 · 28.6%
C
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5850
eV/atom
Formation energy
0.3970
eV/atom
Corrected total energy
-53.0342
eV
Raw total energy
-53.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
2.7401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1641_spg2

Decomposition

H4C C Mo2C

Computed at

2024-01-28 21:49:08.357876

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: agm006268043).

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 agm006268043
data_agm006268043
_cell_length_a     5.47518
_cell_length_b     5.47518
_cell_length_c     6.39521
_cell_angle_alpha  63.62324
_cell_angle_beta   63.62324
_cell_angle_gamma  30.73235
_cell_volume       86.95226
_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 0.62273 0.62273 0.05207 1.00000
  Mo2 Mo 0.37727 0.37727 0.94793 1.00000
  H1 H 0.83205 0.83205 0.57366 1.00000
  H2 H 0.16795 0.16795 0.42634 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.81160 0.81160 0.75858 1.00000
  C3 C 0.18840 0.18840 0.24142 1.00000
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