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Ce5GaOs3

Alexandria ALEX

Alex-ID: agm003564005 · Space group: C2/m (#12)

Basic Information

Formula
Ce5GaOs3
Alex-ID
agm003564005
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.82
ų
Cell a
7.6045
Å
Cell b
7.6045
Å
Cell c
9.5397
Å
α angle
73.35
°
β angle
73.35
°
γ angle
72.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5GaOs3
Ce
10.00 · 55.6%
Ga
2.00 · 11.1%
Os
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2185
eV/atom
Formation energy
-0.0721
eV/atom
Corrected total energy
-134.0730
eV
Raw total energy
-134.0730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
40.3623
Total magnetisation
4.7762
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

Ce5GaOs2 Ce2GaOs2 CeOs2

Computed at

2022-03-24 22:35:28.794418

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: agm003564005).

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 agm003564005
data_agm003564005
_cell_length_a     7.60446
_cell_length_b     7.60446
_cell_length_c     9.53967
_cell_angle_alpha  73.34977
_cell_angle_beta   73.34977
_cell_angle_gamma  72.50887
_cell_volume       491.81737
_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 0.98408 0.36459 0.36185 1.00000
  Ce2 Ce 0.29333 0.70667 0.00000 1.00000
  Ce3 Ce 0.76789 0.76789 0.05894 1.00000
  Ce4 Ce 0.46459 0.46459 0.34379 1.00000
  Ce5 Ce 0.53541 0.53541 0.65621 1.00000
  Ce6 Ce 0.23211 0.23211 0.94106 1.00000
  Ce7 Ce 0.36459 0.98408 0.36185 1.00000
  Ce8 Ce 0.70667 0.29333 0.00000 1.00000
  Ce9 Ce 0.01592 0.63541 0.63815 1.00000
  Ce10 Ce 0.63541 0.01592 0.63815 1.00000
  Ga1 Ga 0.08008 0.08008 0.71112 1.00000
  Ga2 Ga 0.91992 0.91992 0.28888 1.00000
  Os1 Os 0.66647 0.66647 0.83956 1.00000
  Os2 Os 0.68612 0.68612 0.38474 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.00000 0.00000 0.50000 1.00000
  Os5 Os 0.33353 0.33353 0.16044 1.00000
  Os6 Os 0.31388 0.31388 0.61526 1.00000
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