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Ce3Th5Os

Alexandria ALEX

Alex-ID: agm072458366 · Space group: P1 (#1)

Basic Information

Formula
Ce3Th5Os
Alex-ID
agm072458366
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.73
ų
Cell a
6.7863
Å
Cell b
6.0716
Å
Cell c
8.2302
Å
α angle
99.84
°
β angle
125.69
°
γ angle
95.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th5Os
Ce
3.00 · 33.3%
Th
5.00 · 55.6%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-65.8411
eV
Raw total energy
-65.8411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.4757
Total magnetisation
0.2189
μB

Additional Information

Prototype ID

AB3C5_1364_spg8

Decomposition

Ce3Th CeTh3 Th7Os3

Computed at

2024-09-24 02:08:52.924175

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: agm072458366).

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 agm072458366
data_agm072458366
_cell_length_a     6.78629
_cell_length_b     6.07165
_cell_length_c     8.23020
_cell_angle_alpha  99.83506
_cell_angle_beta   125.69155
_cell_angle_gamma  95.10482
_cell_volume       263.72537
_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 0.88557 0.26485 0.20829 1.00000
  Ce2 Ce 0.44198 0.25361 0.76547 1.00000
  Ce3 Ce 0.85537 0.34650 0.62786 1.00000
  Th1 Th 0.33872 0.36419 0.13808 1.00000
  Th2 Th 0.34561 0.92572 0.33434 1.00000
  Th3 Th 0.39878 0.80664 0.92565 1.00000
  Th4 Th 0.84054 0.86328 0.83069 1.00000
  Th5 Th 0.89569 0.79514 0.41478 1.00000
  Os1 Os 0.35041 0.57574 0.53107 1.00000
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