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CeH6Rh5

Alexandria ALEX

Alex-ID: agm006557348 · Space group: P-1 (#2)

Basic Information

Formula
CeH6Rh5
Alex-ID
agm006557348
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.23
ų
Cell a
5.1363
Å
Cell b
5.0774
Å
Cell c
5.3749
Å
α angle
99.24
°
β angle
121.01
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH6Rh5
Ce
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.2789
eV/atom
Corrected total energy
-65.4764
eV
Raw total energy
-65.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Ce(H2Rh)3 Rh

Computed at

2024-02-28 18:32:08.598710

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: agm006557348).

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 agm006557348
data_agm006557348
_cell_length_a     5.13630
_cell_length_b     5.07742
_cell_length_c     5.37486
_cell_angle_alpha  99.23547
_cell_angle_beta   121.01036
_cell_angle_gamma  99.71036
_cell_volume       113.22504
_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 0.00000 1.00000
  H1 H 0.16930 0.28609 0.51591 1.00000
  H2 H 0.54927 0.73539 0.99329 1.00000
  H3 H 0.25377 0.72115 0.33826 1.00000
  H4 H 0.74623 0.27885 0.66174 1.00000
  H5 H 0.45073 0.26461 0.00671 1.00000
  H6 H 0.83070 0.71391 0.48409 1.00000
  Rh1 Rh 0.16160 0.48864 0.82157 1.00000
  Rh2 Rh 0.34385 0.99917 0.67284 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.65615 0.00083 0.32716 1.00000
  Rh5 Rh 0.83840 0.51136 0.17843 1.00000
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