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Ce3OsRu

Alexandria ALEX

Alex-ID: agm005755620 · Space group: C2/m (#12)

Basic Information

Formula
Ce3OsRu
Alex-ID
agm005755620
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.77
ų
Cell a
4.4984
Å
Cell b
5.8925
Å
Cell c
9.1223
Å
α angle
85.91
°
β angle
90.02
°
γ angle
67.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3OsRu
Ce
6.00 · 60.0%
Os
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-79.0446
eV
Raw total energy
-79.0445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
16.4631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3966_spg12

Decomposition

Ce4Os2Ru Ce7Os3 CeRu

Computed at

2023-07-08 03:28:40.281874

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: agm005755620).

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 agm005755620
data_agm005755620
_cell_length_a     4.49835
_cell_length_b     5.89247
_cell_length_c     9.12226
_cell_angle_alpha  85.90905
_cell_angle_beta   90.01623
_cell_angle_gamma  67.53096
_cell_volume       222.77354
_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 0.26223 0.86546 0.61559 1.00000
  Ce2 Ce 0.50024 0.38931 0.38007 1.00000
  Ce3 Ce 0.55363 0.28208 0.76776 1.00000
  Ce4 Ce 0.31563 0.75822 0.00328 1.00000
  Ce5 Ce 0.81222 0.76512 0.31875 1.00000
  Ce6 Ce 0.00366 0.38239 0.06461 1.00000
  Os1 Os 0.99233 0.40517 0.58278 1.00000
  Os2 Os 0.82350 0.74237 0.80057 1.00000
  Ru1 Ru 0.66028 0.06907 0.05881 1.00000
  Ru2 Ru 0.15560 0.07845 0.32457 1.00000
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