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CeSmOs

Alexandria ALEX

Alex-ID: agm005652271 · Space group: P2_1/c (#14)

Basic Information

Formula
CeSmOs
Alex-ID
agm005652271
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
332.01
ų
Cell a
7.9908
Å
Cell b
6.3156
Å
Cell c
7.0921
Å
α angle
68.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmOs
Ce
4.00 · 33.3%
Sm
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-87.9273
eV
Raw total energy
-87.9273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
17.3810
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_7826_spg14

Decomposition

Ce(SmOs)2 Ce4Os3 CeSm2Os

Computed at

2023-06-17 05:50:51.279991

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: agm005652271).

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 agm005652271
data_agm005652271
_cell_length_a     7.99081
_cell_length_b     6.31558
_cell_length_c     7.09208
_cell_angle_alpha  68.06705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.00816
_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 0.65913 0.76271 0.05850 1.00000
  Ce2 Ce 0.34087 0.23729 0.94150 1.00000
  Ce3 Ce 0.15913 0.23729 0.44150 1.00000
  Ce4 Ce 0.84087 0.76271 0.55850 1.00000
  Sm1 Sm 0.15435 0.73322 0.95275 1.00000
  Sm2 Sm 0.34565 0.73322 0.45275 1.00000
  Sm3 Sm 0.84565 0.26678 0.04725 1.00000
  Sm4 Sm 0.65435 0.26678 0.54725 1.00000
  Os1 Os 0.58001 0.55372 0.79312 1.00000
  Os2 Os 0.41999 0.44628 0.20688 1.00000
  Os3 Os 0.91999 0.55372 0.29312 1.00000
  Os4 Os 0.08001 0.44628 0.70688 1.00000
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