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CePmOs

Alexandria ALEX

Alex-ID: agm005652318 · Space group: C2/m (#12)

Basic Information

Formula
CePmOs
Alex-ID
agm005652318
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.78
ų
Cell a
7.4490
Å
Cell b
7.4490
Å
Cell c
5.8183
Å
α angle
81.72
°
β angle
81.72
°
γ angle
32.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmOs
Ce
2.00 · 33.3%
Pm
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1023
eV/atom
Corrected total energy
-44.4423
eV
Raw total energy
-44.4423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
8.0110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_492_spg12

Decomposition

Ce4Os3 CePm2Os CeOs2

Computed at

2023-06-20 13:29:39.767317

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: agm005652318).

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 agm005652318
data_agm005652318
_cell_length_a     7.44900
_cell_length_b     7.44900
_cell_length_c     5.81833
_cell_angle_alpha  81.72134
_cell_angle_beta   81.72134
_cell_angle_gamma  32.13260
_cell_volume       169.77654
_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 0.83134 0.83134 0.80507 1.00000
  Ce2 Ce 0.16866 0.16866 0.19493 1.00000
  Pm1 Pm 0.58544 0.58544 0.71270 1.00000
  Pm2 Pm 0.41456 0.41456 0.28730 1.00000
  Os1 Os 0.22657 0.22657 0.68602 1.00000
  Os2 Os 0.77343 0.77343 0.31398 1.00000
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