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Ce4CoOs2

Alexandria ALEX

Alex-ID: agm003444546 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ce4CoOs2
Alex-ID
agm003444546
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.38
ų
Cell a
4.2116
Å
Cell b
8.6026
Å
Cell c
6.9365
Å
α angle
136.75
°
β angle
107.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CoOs2
Ce
4.00 · 57.1%
Co
1.00 · 14.3%
Os
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-54.6932
eV
Raw total energy
-54.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4915
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_981_spg12

Decomposition

Ce4Os3 Ce7Os3 CeCo

Computed at

2022-02-16 23:03:47.127238

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: agm003444546).

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 agm003444546
data_agm003444546
_cell_length_a     4.21155
_cell_length_b     8.60259
_cell_length_c     6.93647
_cell_angle_alpha  136.74596
_cell_angle_beta   107.67278
_cell_angle_gamma  90.00000
_cell_volume       154.38373
_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 0.91793 0.21612 0.83586 1.00000
  Ce2 Ce 0.08207 0.78388 0.16414 1.00000
  Ce3 Ce 0.69021 0.30229 0.38042 1.00000
  Ce4 Ce 0.30979 0.69771 0.61958 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66496 0.68135 0.32992 1.00000
  Os2 Os 0.33504 0.31865 0.67008 1.00000
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