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CeH7Rh5

Alexandria ALEX

Alex-ID: agm007352120 · Space group: Cm (#8)

Basic Information

Formula
CeH7Rh5
Alex-ID
agm007352120
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
124.07
ų
Cell a
5.3626
Å
Cell b
5.3626
Å
Cell c
4.7231
Å
α angle
88.74
°
β angle
88.74
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH7Rh5
Ce
1.00 · 7.7%
H
7.00 · 53.8%
Rh
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-68.8988
eV
Raw total energy
-68.8988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.0330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_320_spg1

Decomposition

Ce(H2Rh)3 H8Rh3 Rh

Computed at

2024-03-16 01:55:17.486570

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: agm007352120).

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 agm007352120
data_agm007352120
_cell_length_a     5.36261
_cell_length_b     5.36261
_cell_length_c     4.72306
_cell_angle_alpha  88.73524
_cell_angle_beta   88.73524
_cell_angle_gamma  113.90198
_cell_volume       124.07400
_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 0.84912 0.84912 0.29064 1.00000
  H1 H 0.15586 0.15586 0.62871 1.00000
  H2 H 0.59538 0.59538 0.88653 1.00000
  H3 H 0.04782 0.66049 0.74270 1.00000
  H4 H 0.66049 0.04782 0.74270 1.00000
  H5 H 0.42517 0.42517 0.29576 1.00000
  H6 H 0.83501 0.32851 0.31470 1.00000
  H7 H 0.32851 0.83501 0.31470 1.00000
  Rh1 Rh 0.49039 0.16316 0.46606 1.00000
  Rh2 Rh 0.80913 0.38859 0.94233 1.00000
  Rh3 Rh 0.16316 0.49039 0.46606 1.00000
  Rh4 Rh 0.38859 0.80913 0.94233 1.00000
  Rh5 Rh 0.25159 0.25159 0.96696 1.00000
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