Navigation

HEAS Data Platform · Materials Science Database

Mo2C3

Alexandria ALEX

Alex-ID: agm005508399 · Space group: Fdd2 (#43)

Basic Information

Formula
Mo2C3
Alex-ID
agm005508399
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
98.87
ų
Cell a
6.9618
Å
Cell b
5.5568
Å
Cell c
5.0986
Å
α angle
81.47
°
β angle
52.13
°
γ angle
46.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2C3
Mo
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.8581
eV/atom
Formation energy
0.7828
eV/atom
Corrected total energy
-90.8395
eV
Raw total energy
-90.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

Mo2C C

Computed at

2023-03-20 21:43:09.878784

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: agm005508399).

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 agm005508399
data_agm005508399
_cell_length_a     6.96177
_cell_length_b     5.55684
_cell_length_c     5.09857
_cell_angle_alpha  81.46712
_cell_angle_beta   52.12555
_cell_angle_gamma  46.40733
_cell_volume       98.86542
_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 0.76877 0.06920 0.62787 1.00000
  Mo2 Mo 0.53416 0.62787 0.06920 1.00000
  Mo3 Mo 0.62213 0.71584 0.48123 1.00000
  Mo4 Mo 0.18080 0.48123 0.71584 1.00000
  C1 C 0.26109 0.20505 0.08184 1.00000
  C2 C 0.45201 0.08184 0.20505 1.00000
  C3 C 0.16816 0.79799 0.98891 1.00000
  C4 C 0.04495 0.98891 0.79799 1.00000
  C5 C 0.98396 0.51604 0.51604 1.00000
  C6 C 0.73396 0.26604 0.26604 1.00000
Get direct link