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CePm3Os8

Alexandria ALEX

Alex-ID: agm005992292 · Space group: R3m (#160)

Basic Information

Formula
CePm3Os8
Alex-ID
agm005992292
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
225.35
ų
Cell a
5.4193
Å
Cell b
5.4193
Å
Cell c
9.3966
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Os8
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.1532
eV/atom
Corrected total energy
-111.8625
eV
Raw total energy
-111.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ce3PmOs8 PmOs2

Computed at

2023-09-07 21:48:05.346445

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: agm005992292).

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 agm005992292
data_agm005992292
_cell_length_a     5.41927
_cell_length_b     5.41927
_cell_length_c     9.39661
_cell_angle_alpha  73.24002
_cell_angle_beta   73.24004
_cell_angle_gamma  60.00000
_cell_volume       225.35400
_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 0.87493 0.87493 0.37520 1.00000
  Pm1 Pm 0.37506 0.37506 0.87482 1.00000
  Pm2 Pm 0.00000 0.00000 1.00000 1.00000
  Pm3 Pm 0.50027 0.50027 0.49920 1.00000
  Os1 Os 0.93739 0.43731 0.18800 1.00000
  Os2 Os 0.43810 0.93746 0.68697 1.00000
  Os3 Os 0.43731 0.43731 0.18800 1.00000
  Os4 Os 0.93746 0.93746 0.68697 1.00000
  Os5 Os 0.18738 0.18739 0.43785 1.00000
  Os6 Os 0.68732 0.68732 0.93804 1.00000
  Os7 Os 0.43731 0.93739 0.18800 1.00000
  Os8 Os 0.93746 0.43810 0.68697 1.00000
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