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Ce3Mo2Ru7

Alexandria ALEX

Alex-ID: agm101146901 · Space group: R-3m (#166)

Basic Information

Formula
Ce3Mo2Ru7
Alex-ID
agm101146901
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.43
ų
Cell a
9.0555
Å
Cell b
9.0555
Å
Cell c
9.0555
Å
α angle
34.85
°
β angle
34.85
°
γ angle
34.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Mo2Ru7
Ce
3.00 · 25.0%
Mo
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-105.7830
eV
Raw total energy
-105.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.0163
Total magnetisation
0.3097
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

MoRu3 Mo CeRu

Computed at

2025-05-17 02:44:50

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: agm101146901).

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 agm101146901
data_agm101146901
_cell_length_a     9.05547
_cell_length_b     9.05547
_cell_length_c     9.05547
_cell_angle_alpha  34.84886
_cell_angle_beta   34.84886
_cell_angle_gamma  34.84886
_cell_volume       216.42941
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.86004 0.86004 0.86004 1.00000
  Ce3 Ce 0.13996 0.13996 0.13996 1.00000
  Mo1 Mo 0.66341 0.66341 0.66341 1.00000
  Mo2 Mo 0.33659 0.33659 0.33659 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.41369 0.41369 0.92274 1.00000
  Ru3 Ru 0.92274 0.41369 0.41369 1.00000
  Ru4 Ru 0.41369 0.92274 0.41369 1.00000
  Ru5 Ru 0.58631 0.58631 0.07726 1.00000
  Ru6 Ru 0.58631 0.07726 0.58631 1.00000
  Ru7 Ru 0.07726 0.58631 0.58631 1.00000
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