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CeMoC

Alexandria ALEX

Alex-ID: agm005676186 · Space group: Imma (#74)

Basic Information

Formula
CeMoC
Alex-ID
agm005676186
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.26
ų
Cell a
4.1506
Å
Cell b
5.2295
Å
Cell c
5.8117
Å
α angle
63.26
°
β angle
69.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMoC
Ce
2.00 · 33.3%
Mo
2.00 · 33.3%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-52.6965
eV
Raw total energy
-52.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
8.0173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_151_spg12

Decomposition

Ce2Mo2C3 Ce Mo

Computed at

2023-06-17 03:08:31.727411

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: agm005676186).

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 agm005676186
data_agm005676186
_cell_length_a     4.15059
_cell_length_b     5.22949
_cell_length_c     5.81165
_cell_angle_alpha  63.26186
_cell_angle_beta   69.07514
_cell_angle_gamma  90.00000
_cell_volume       103.25575
_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
  Ce1 Ce 0.62798 0.87740 0.24520 1.00000
  Ce2 Ce 0.37202 0.12260 0.75480 1.00000
  Mo1 Mo 0.85059 0.60076 0.79848 1.00000
  Mo2 Mo 0.14941 0.39924 0.20152 1.00000
  C1 C 0.36916 0.61928 0.76144 1.00000
  C2 C 0.63084 0.38072 0.23856 1.00000
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