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Ce5Os2Rh

Alexandria ALEX

Alex-ID: agm003472017 · Space group: I4mm (#107)

Basic Information

Formula
Ce5Os2Rh
Alex-ID
agm003472017
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
173.14
ų
Cell a
7.0959
Å
Cell b
7.0968
Å
Cell c
6.0748
Å
α angle
125.63
°
β angle
125.57
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Os2Rh
Ce
5.00 · 62.5%
Os
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-60.5234
eV
Raw total energy
-60.5233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.2399
Total magnetisation
1.2455
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Ce4Os3 Ce7Os3 CeRh

Computed at

2022-03-24 16:28:44.971115

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: agm003472017).

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 agm003472017
data_agm003472017
_cell_length_a     7.09588
_cell_length_b     7.09684
_cell_length_c     6.07483
_cell_angle_alpha  125.63169
_cell_angle_beta   125.56649
_cell_angle_gamma  90.16495
_cell_volume       173.14450
_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 0.72835 0.23705 0.96556 1.00000
  Ce2 Ce 0.23767 0.23725 0.96630 1.00000
  Ce3 Ce 0.72923 0.72877 0.96707 1.00000
  Ce4 Ce 0.23764 0.72864 0.96642 1.00000
  Ce5 Ce 0.68108 0.68260 0.36263 1.00000
  Os1 Os 0.24493 0.74426 0.49004 1.00000
  Os2 Os 0.74520 0.24499 0.49006 1.00000
  Rh1 Rh 0.17290 0.17344 0.34592 1.00000
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