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Ce2OsRh

Alexandria ALEX

Alex-ID: agm003636617 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce2OsRh
Alex-ID
agm003636617
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.85
ų
Cell a
4.0217
Å
Cell b
6.9487
Å
Cell c
6.9072
Å
α angle
99.59
°
β angle
106.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2OsRh
Ce
4.00 · 50.0%
Os
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-0.3188
eV/atom
Corrected total energy
-63.4484
eV
Raw total energy
-63.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_792_spg166

Decomposition

Ce4Os3 CeOs2 CeRh

Computed at

2022-04-14 22:54:04.930878

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: agm003636617).

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 agm003636617
data_agm003636617
_cell_length_a     4.02172
_cell_length_b     6.94870
_cell_length_c     6.90717
_cell_angle_alpha  99.58617
_cell_angle_beta   106.92541
_cell_angle_gamma  90.00000
_cell_volume       181.84541
_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 0.87865 0.62630 0.25799 1.00000
  Ce2 Ce 0.37934 0.12630 0.25799 1.00000
  Ce3 Ce 0.62066 0.87370 0.74201 1.00000
  Ce4 Ce 0.12135 0.37370 0.74201 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.75086 0.25000 0.00000 1.00000
  Rh2 Rh 0.24914 0.75000 0.00000 1.00000
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