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Ce4OsRu

Alexandria ALEX

Alex-ID: agm005803152 · Space group: C2/c (#15)

Basic Information

Formula
Ce4OsRu
Alex-ID
agm005803152
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.28
ų
Cell a
6.0181
Å
Cell b
7.2472
Å
Cell c
7.2472
Å
α angle
110.17
°
β angle
97.31
°
γ angle
97.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4OsRu
Ce
8.00 · 66.7%
Os
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.2166
eV/atom
Corrected total energy
-91.0813
eV
Raw total energy
-91.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
27.6001
Total magnetisation
1.1327
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Ce4Ru3 Ce16Ru9 Ce7Os3

Computed at

2023-07-31 05:57:23.626210

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: agm005803152).

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 agm005803152
data_agm005803152
_cell_length_a     6.01815
_cell_length_b     7.24723
_cell_length_c     7.24723
_cell_angle_alpha  110.17135
_cell_angle_beta   97.30911
_cell_angle_gamma  97.30912
_cell_volume       289.27738
_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 0.92372 0.59867 0.76519 1.00000
  Ce2 Ce 0.03343 0.93805 0.29836 1.00000
  Ce3 Ce 0.57628 0.23481 0.40133 1.00000
  Ce4 Ce 0.46657 0.70164 0.06195 1.00000
  Ce5 Ce 0.53343 0.29836 0.93805 1.00000
  Ce6 Ce 0.42372 0.76519 0.59867 1.00000
  Ce7 Ce 0.96657 0.06195 0.70164 1.00000
  Ce8 Ce 0.07628 0.40133 0.23481 1.00000
  Os1 Os 0.75000 0.62267 0.37733 1.00000
  Os2 Os 0.25000 0.37733 0.62267 1.00000
  Ru1 Ru 0.25000 0.00257 0.99743 1.00000
  Ru2 Ru 0.75000 0.99743 0.00257 1.00000
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