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Ce2MoRu3

Alexandria ALEX

Alex-ID: agm034644534 · Space group: R-3m (#166)

Basic Information

Formula
Ce2MoRu3
Alex-ID
agm034644534
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.04
ų
Cell a
5.1303
Å
Cell b
5.1303
Å
Cell c
5.1303
Å
α angle
68.19
°
β angle
68.19
°
γ angle
68.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MoRu3
Ce
2.00 · 33.3%
Mo
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-52.2582
eV
Raw total energy
-52.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

MoRu3 Mo CeRu

Computed at

2025-04-13 16:46:52

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: agm034644534).

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 agm034644534
data_agm034644534
_cell_length_a     5.13035
_cell_length_b     5.13035
_cell_length_c     5.13035
_cell_angle_alpha  68.18655
_cell_angle_beta   68.18655
_cell_angle_gamma  68.18655
_cell_volume       112.03584
_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 0.62735 0.62735 0.62735 1.00000
  Ce2 Ce 0.37265 0.37265 0.37265 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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