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Mo2C

Alexandria ALEX

Alex-ID: agm005504384 · Space group: P-3m1 (#164)

Basic Information

Formula
Mo2C
Alex-ID
agm005504384
Elements
2
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
126.63
ų
Cell a
2.9769
Å
Cell b
2.9769
Å
Cell c
16.4998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2C
Mo
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.8462
eV/atom
Formation energy
0.7207
eV/atom
Corrected total energy
-86.1722
eV
Raw total energy
-86.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0896
eV
DOS at Fermi level
9.9507
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_1977_spg164

Decomposition

Mo2C

Computed at

2023-03-19 12:23:04.795224

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: agm005504384).

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 agm005504384
data_agm005504384
_cell_length_a     2.97694
_cell_length_b     2.97694
_cell_length_c     16.49980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.63372
_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 0.00000 0.00000 0.92212 1.00000
  Mo2 Mo 0.00000 0.00000 0.07788 1.00000
  Mo3 Mo 0.33333 0.66667 0.73577 1.00000
  Mo4 Mo 0.66667 0.33333 0.26423 1.00000
  Mo5 Mo 0.33333 0.66667 0.57427 1.00000
  Mo6 Mo 0.66667 0.33333 0.42573 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.33333 0.66667 0.85493 1.00000
  C3 C 0.66667 0.33333 0.14507 1.00000
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