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Ce2Th2Os3

Alexandria ALEX

Alex-ID: agm010048172 · Space group: I2_13 (#199)

Basic Information

Formula
Ce2Th2Os3
Alex-ID
agm010048172
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
337.56
ų
Cell a
7.5973
Å
Cell b
7.5973
Å
Cell c
7.5973
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th2Os3
Ce
4.00 · 28.6%
Th
4.00 · 28.6%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2135
eV/atom
Corrected total energy
-123.7918
eV
Raw total energy
-123.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3340
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

A2B2C3_92_spg199

Decomposition

Ce4Os3 Th7Os3 CeOs2

Computed at

2024-03-24 03:52:53.451381

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: agm010048172).

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 agm010048172
data_agm010048172
_cell_length_a     7.59726
_cell_length_b     7.59726
_cell_length_c     7.59726
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       337.55845
_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 0.11910 0.50000 0.00000 1.00000
  Ce2 Ce 0.38090 0.38090 0.38090 1.00000
  Ce3 Ce 0.00000 0.11910 0.50000 1.00000
  Ce4 Ce 0.50000 0.00000 0.11910 1.00000
  Th1 Th 0.88847 0.88847 0.88847 1.00000
  Th2 Th 0.61153 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.61153 0.50000 1.00000
  Th4 Th 0.50000 0.00000 0.61153 1.00000
  Os1 Os 0.75000 0.39380 0.64380 1.00000
  Os2 Os 0.25000 0.10620 0.85620 1.00000
  Os3 Os 0.10620 0.85620 0.25000 1.00000
  Os4 Os 0.39380 0.64380 0.75000 1.00000
  Os5 Os 0.64380 0.75000 0.39380 1.00000
  Os6 Os 0.85620 0.25000 0.10620 1.00000
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