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MoH7C2

Alexandria ALEX

Alex-ID: agm006200215 · Space group: P-1 (#2)

Basic Information

Formula
MoH7C2
Alex-ID
agm006200215
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
79.12
ų
Cell a
12.3733
Å
Cell b
3.0666
Å
Cell c
3.0377
Å
α angle
60.29
°
β angle
53.48
°
γ angle
65.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoH7C2
H
7.00 · 70.0%
Mo
1.00 · 10.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6852
eV/atom
Formation energy
0.3471
eV/atom
Corrected total energy
-48.4861
eV
Raw total energy
-48.4861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
1.4614
Total magnetisation
0.7388
μB

Additional Information

Prototype ID

AB2C7_1511_spg2

Decomposition

H4C Mo Mo2C

Computed at

2023-10-26 10:31:05

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: agm006200215).

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 agm006200215
data_agm006200215
_cell_length_a     12.37331
_cell_length_b     3.06663
_cell_length_c     3.03767
_cell_angle_alpha  60.29247
_cell_angle_beta   53.47550
_cell_angle_gamma  65.08539
_cell_volume       79.12272
_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 0.24218 0.01057 0.90604 1.00000
  H3 H 0.59703 0.41459 0.29808 1.00000
  H4 H 0.40297 0.58541 0.70192 1.00000
  H5 H 0.82175 0.37875 0.24281 1.00000
  H6 H 0.17825 0.62125 0.75719 1.00000
  H7 H 0.75782 0.98943 0.09396 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  C1 C 0.86287 0.75770 0.95376 1.00000
  C2 C 0.13713 0.24230 0.04624 1.00000
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