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CeOsCl

Alexandria ALEX

Alex-ID: agm003598548 · Space group: C2/m (#12)

Basic Information

Formula
CeOsCl
Alex-ID
agm003598548
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.92
ų
Cell a
4.1927
Å
Cell b
4.1927
Å
Cell c
10.8358
Å
α angle
88.22
°
β angle
88.22
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeOsCl
Ce
2.00 · 33.3%
Os
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.2406
eV/atom
Corrected total energy
-44.2784
eV
Raw total energy
-44.2784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.5096
Total magnetisation
1.3904
μB

Additional Information

Prototype ID

ABC_143_spg164

Decomposition

Ce4Os3 Ce2Cl5 CeOs2

Computed at

2022-03-06 13:14:30.340759

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: agm003598548).

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 agm003598548
data_agm003598548
_cell_length_a     4.19268
_cell_length_b     4.19268
_cell_length_c     10.83584
_cell_angle_alpha  88.22410
_cell_angle_beta   88.22410
_cell_angle_gamma  60.04282
_cell_volume       164.92487
_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 0.98973 0.98973 0.68923 1.00000
  Ce2 Ce 0.01027 0.01027 0.31077 1.00000
  Os1 Os 0.66560 0.66560 0.52135 1.00000
  Os2 Os 0.33440 0.33440 0.47865 1.00000
  Cl1 Cl 0.68496 0.68496 0.15664 1.00000
  Cl2 Cl 0.31504 0.31504 0.84336 1.00000
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