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Ce3UOs8

Alexandria ALEX

Alex-ID: agm005992267 · Space group: R3m (#160)

Basic Information

Formula
Ce3UOs8
Alex-ID
agm005992267
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
220.21
ų
Cell a
5.3751
Å
Cell b
5.3751
Å
Cell c
9.3320
Å
α angle
73.26
°
β angle
73.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3UOs8
Ce
3.00 · 25.0%
U
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-121.1277
eV
Raw total energy
-121.1277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6830
Total magnetisation
2.3069
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ce2UOs3 UOs3 CeOs2

Computed at

2023-09-07 21:16:28.205404

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: agm005992267).

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 agm005992267
data_agm005992267
_cell_length_a     5.37515
_cell_length_b     5.37515
_cell_length_c     9.33202
_cell_angle_alpha  73.26205
_cell_angle_beta   73.26205
_cell_angle_gamma  60.00001
_cell_volume       220.21074
_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 0.37490 0.37490 0.87531 1.00000
  Ce2 Ce 0.00008 0.00008 0.99976 1.00000
  Ce3 Ce 0.50002 0.50002 0.49994 1.00000
  U1 U 0.87574 0.87574 0.37279 1.00000
  Os1 Os 0.93634 0.43682 0.19003 1.00000
  Os2 Os 0.44023 0.93729 0.68518 1.00000
  Os3 Os 0.43682 0.43682 0.19003 1.00000
  Os4 Os 0.93729 0.93729 0.68518 1.00000
  Os5 Os 0.18727 0.18727 0.43818 1.00000
  Os6 Os 0.68720 0.68720 0.93840 1.00000
  Os7 Os 0.43682 0.93634 0.19003 1.00000
  Os8 Os 0.93729 0.44023 0.68518 1.00000
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