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Ce2(H3Rh)3

Alexandria ALEX

Alex-ID: agm006202067 · Space group: P1 (#1)

Basic Information

Formula
Ce2(H3Rh)3
Alex-ID
agm006202067
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.85
ų
Cell a
8.3777
Å
Cell b
4.0265
Å
Cell c
6.6647
Å
α angle
83.77
°
β angle
139.56
°
γ angle
104.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2(H3Rh)3
Ce
2.00 · 14.3%
Rh
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.4468
eV/atom
Corrected total energy
-69.3343
eV
Raw total energy
-69.3343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
9.3918
Total magnetisation
1.1917
μB

Additional Information

Prototype ID

A2B3C9_455_spg164

Decomposition

CeH5Rh Ce(HRh)3

Computed at

2024-02-02 12:01:13

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: agm006202067).

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 agm006202067
data_agm006202067
_cell_length_a     8.37765
_cell_length_b     4.02647
_cell_length_c     6.66467
_cell_angle_alpha  83.77302
_cell_angle_beta   139.55643
_cell_angle_gamma  104.62627
_cell_volume       139.85092
_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 0.30954 0.65789 0.55930 1.00000
  Ce2 Ce 0.69289 0.27558 0.44083 1.00000
  Rh1 Rh 0.27563 0.64724 0.02889 1.00000
  Rh2 Rh 0.00243 0.96411 0.00251 1.00000
  Rh3 Rh 0.72688 0.28885 0.97052 1.00000
  H1 H 0.92819 0.28649 0.35086 1.00000
  H2 H 0.78558 0.82346 0.01053 1.00000
  H3 H 0.49102 0.21637 0.91588 1.00000
  H4 H 0.21552 0.10691 0.98943 1.00000
  H5 H 0.51288 0.69538 0.42533 1.00000
  H6 H 0.48915 0.23868 0.57415 1.00000
  H7 H 0.07323 0.65139 0.64851 1.00000
  H8 H 0.98818 0.44120 0.00227 1.00000
  H9 H 0.50888 0.70645 0.08098 1.00000
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