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Ce2FeOs3

Alexandria ALEX

Alex-ID: agm005687464 · Space group: R-3m (#166)

Basic Information

Formula
Ce2FeOs3
Alex-ID
agm005687464
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.03
ų
Cell a
5.2465
Å
Cell b
5.2465
Å
Cell c
5.2465
Å
α angle
62.15
°
β angle
62.15
°
γ angle
62.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2FeOs3
Ce
2.00 · 33.3%
Fe
1.00 · 16.7%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2177
eV/atom
Corrected total energy
-55.3259
eV
Raw total energy
-55.3259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
7.4931
Total magnetisation
1.0411
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ce2FeOs3

Computed at

2023-08-17 18:17:20.015366

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: agm005687464).

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 agm005687464
data_agm005687464
_cell_length_a     5.24645
_cell_length_b     5.24645
_cell_length_c     5.24645
_cell_angle_alpha  62.15421
_cell_angle_beta   62.15418
_cell_angle_gamma  62.15418
_cell_volume       107.02805
_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 0.37761 0.37761 0.37761 1.00000
  Ce2 Ce 0.62239 0.62239 0.62239 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
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