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Ce5Os2

Alexandria ALEX

Alex-ID: agm010066902 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Os2
Alex-ID
agm010066902
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.57
ų
Cell a
8.8913
Å
Cell b
8.8913
Å
Cell c
11.5342
Å
α angle
52.80
°
β angle
52.80
°
γ angle
29.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Os2
Ce
10.00 · 71.4%
Os
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.0670
eV/atom
Corrected total energy
-105.1956
eV
Raw total energy
-105.1955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
37.4437
Total magnetisation
4.0071
μB

Additional Information

Prototype ID

A2B5_639_spg12

Decomposition

Ce7Os3 Ce

Computed at

2024-03-24 17:07:57.371557

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: agm010066902).

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 agm010066902
data_agm010066902
_cell_length_a     8.89130
_cell_length_b     8.89130
_cell_length_c     11.53421
_cell_angle_alpha  52.79571
_cell_angle_beta   52.79571
_cell_angle_gamma  29.32095
_cell_volume       348.56924
_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 0.29330 0.29330 0.71517 1.00000
  Ce2 Ce 0.70670 0.70670 0.28483 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.30082 0.30082 0.05612 1.00000
  Ce5 Ce 0.49478 0.49478 0.29350 1.00000
  Ce6 Ce 0.85402 0.85402 0.39378 1.00000
  Ce7 Ce 0.69918 0.69918 0.94388 1.00000
  Ce8 Ce 0.14598 0.14598 0.60622 1.00000
  Ce9 Ce 0.00000 0.00000 0.50000 1.00000
  Ce10 Ce 0.50522 0.50522 0.70650 1.00000
  Os1 Os 0.68974 0.68974 0.70766 1.00000
  Os2 Os 0.31026 0.31026 0.29234 1.00000
  Os3 Os 0.89446 0.89446 0.86782 1.00000
  Os4 Os 0.10554 0.10554 0.13218 1.00000
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