Navigation

HEAS Data Platform · Materials Science Database

MoC5

Alexandria ALEX

Alex-ID: agm005455347 · Space group: Amm2 (#38)

Basic Information

Formula
MoC5
Alex-ID
agm005455347
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
51.26
ų
Cell a
6.9846
Å
Cell b
6.9846
Å
Cell c
2.6636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoC5
Mo
1.00 · 16.7%
C
5.00 · 83.3%

Energy & Stability

Energy above hull
1.1671
eV/atom
Formation energy
1.1358
eV/atom
Corrected total energy
-50.1359
eV
Raw total energy
-50.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1915
eV
DOS at Fermi level
1.1138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_151_spg65

Decomposition

Mo2C C

Computed at

2023-03-19 07:26:30.207431

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: agm005455347).

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 agm005455347
data_agm005455347
_cell_length_a     6.98460
_cell_length_b     6.98460
_cell_length_c     2.66362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.76747
_cell_volume       51.25805
_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 0.00047 0.99953 0.00000 1.00000
  C1 C 0.68199 0.31801 0.50000 1.00000
  C2 C 0.62607 0.37393 0.00000 1.00000
  C3 C 0.45837 0.54163 0.50000 1.00000
  C4 C 0.30891 0.69109 0.00000 1.00000
  C5 C 0.25753 0.74247 0.50000 1.00000
Get direct link