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CeH7(OsRh)2

Alexandria ALEX

Alex-ID: agm006445824 · Space group: Imm2 (#44)

Basic Information

Formula
CeH7(OsRh)2
Alex-ID
agm006445824
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
108.58
ų
Cell a
7.3436
Å
Cell b
7.3436
Å
Cell c
4.2676
Å
α angle
73.11
°
β angle
73.11
°
γ angle
29.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH7(OsRh)2
Ce
1.00 · 8.3%
H
7.00 · 58.3%
Os
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2193
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-67.1017
eV
Raw total energy
-67.1016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_360_spg44

Decomposition

Ce(H2Rh)3 CeH6Rh H8Rh3 Os

Computed at

2024-03-06 11:53:10.819507

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: agm006445824).

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 agm006445824
data_agm006445824
_cell_length_a     7.34358
_cell_length_b     7.34358
_cell_length_c     4.26755
_cell_angle_alpha  73.10939
_cell_angle_beta   73.10939
_cell_angle_gamma  29.64747
_cell_volume       108.57868
_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 0.00000 0.00000 0.01878 1.00000
  H1 H 0.39220 0.39220 0.06649 1.00000
  H2 H 0.75430 0.75430 0.23892 1.00000
  H3 H 0.09415 0.09415 0.43830 1.00000
  H4 H 0.60782 0.60782 0.85090 1.00000
  H5 H 0.24571 0.24571 0.74746 1.00000
  H6 H 0.90586 0.90586 0.62655 1.00000
  H7 H 0.50001 0.50001 0.31110 1.00000
  Os1 Os 0.39539 0.39539 0.65411 1.00000
  Os2 Os 0.60462 0.60462 0.44490 1.00000
  Rh1 Rh 0.25607 0.25607 0.29499 1.00000
  Rh2 Rh 0.74394 0.74394 0.80717 1.00000
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