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Mo7C

Alexandria ALEX

Alex-ID: agm005498511 · Space group: Fm-3m (#225)

Basic Information

Formula
Mo7C
Alex-ID
agm005498511
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
119.90
ų
Cell a
5.5350
Å
Cell b
5.5350
Å
Cell c
5.5350
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo7C
Mo
7.00 · 87.5%
C
1.00 · 12.5%

Energy & Stability

Energy above hull
0.8601
eV/atom
Formation energy
0.8130
eV/atom
Corrected total energy
-78.5374
eV
Raw total energy
-78.5374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0947
eV
DOS at Fermi level
7.2780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

Mo2C Mo

Computed at

2023-03-18 16:38:14.157271

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: agm005498511).

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 agm005498511
data_agm005498511
_cell_length_a     5.53497
_cell_length_b     5.53497
_cell_length_c     5.53497
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       119.90303
_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 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  Mo4 Mo 0.00000 0.50000 0.00000 1.00000
  Mo5 Mo 0.00000 0.50000 0.50000 1.00000
  Mo6 Mo 0.00000 0.00000 0.50000 1.00000
  Mo7 Mo 0.50000 0.50000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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