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Ce6Fe2Os

Alexandria ALEX

Alex-ID: agm005706475 · Space group: Immm (#71)

Basic Information

Formula
Ce6Fe2Os
Alex-ID
agm005706475
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
404.85
ų
Cell a
8.0885
Å
Cell b
8.0885
Å
Cell c
8.0885
Å
α angle
108.48
°
β angle
105.65
°
γ angle
114.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Fe2Os
Ce
12.00 · 66.7%
Fe
4.00 · 22.2%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.0567
eV/atom
Corrected total energy
-128.5371
eV
Raw total energy
-128.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.0865
Total magnetisation
1.6918
μB

Additional Information

Prototype ID

AB2C6_1464_spg71

Decomposition

Ce7Os3 CeFe Ce

Computed at

2023-07-07 03:40:41.455208

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: agm005706475).

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 agm005706475
data_agm005706475
_cell_length_a     8.08851
_cell_length_b     8.08852
_cell_length_c     8.08851
_cell_angle_alpha  108.47747
_cell_angle_beta   105.64900
_cell_angle_gamma  114.41385
_cell_volume       404.84591
_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 0.46547 0.29891 0.16656 1.00000
  Ce2 Ce 0.53453 0.70109 0.83344 1.00000
  Ce3 Ce 0.86765 0.70109 0.16656 1.00000
  Ce4 Ce 0.13235 0.29891 0.83344 1.00000
  Ce5 Ce 0.18812 0.76502 0.95314 1.00000
  Ce6 Ce 0.81188 0.23498 0.04686 1.00000
  Ce7 Ce 0.81188 0.76502 0.57689 1.00000
  Ce8 Ce 0.18812 0.23498 0.42311 1.00000
  Ce9 Ce 0.30729 0.95832 0.65103 1.00000
  Ce10 Ce 0.69271 0.04168 0.34897 1.00000
  Ce11 Ce 0.69271 0.34374 0.65103 1.00000
  Ce12 Ce 0.30729 0.65626 0.34897 1.00000
  Fe1 Fe 0.50000 0.34662 0.84662 1.00000
  Fe2 Fe 0.50000 0.65338 0.15338 1.00000
  Fe3 Fe 0.28815 1.00000 0.28815 1.00000
  Fe4 Fe 0.71185 0.00000 0.71185 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
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