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Ce3H2Rh3

Alexandria ALEX

Alex-ID: agm006457780 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce3H2Rh3
Alex-ID
agm006457780
Elements
3
Sites
16
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
267.24
ų
Cell a
12.6972
Å
Cell b
3.7531
Å
Cell c
5.9025
Å
α angle
71.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3H2Rh3
Ce
6.00 · 37.5%
H
4.00 · 25.0%
Rh
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
-0.5985
eV/atom
Corrected total energy
-102.2467
eV
Raw total energy
-102.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

CeH3 CeRh2 CeRh

Computed at

2024-02-27 07:59:07

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: agm006457780).

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 agm006457780
data_agm006457780
_cell_length_a     12.69723
_cell_length_b     3.75312
_cell_length_c     5.90252
_cell_angle_alpha  71.81753
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.23523
_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 0.54660 0.62927 0.25423 1.00000
  Ce2 Ce 0.04660 0.37073 0.74577 1.00000
  Ce3 Ce 0.95340 0.62927 0.25423 1.00000
  Ce4 Ce 0.45340 0.37073 0.74577 1.00000
  Ce5 Ce 0.75000 0.30279 0.90494 1.00000
  Ce6 Ce 0.25000 0.69721 0.09506 1.00000
  H1 H 0.07790 0.76394 0.96338 1.00000
  H2 H 0.57790 0.23606 0.03662 1.00000
  H3 H 0.42210 0.76394 0.96338 1.00000
  H4 H 0.92210 0.23606 0.03662 1.00000
  Rh1 Rh 0.63611 0.94756 0.61475 1.00000
  Rh2 Rh 0.13611 0.05244 0.38525 1.00000
  Rh3 Rh 0.86389 0.94756 0.61475 1.00000
  Rh4 Rh 0.36389 0.05244 0.38525 1.00000
  Rh5 Rh 0.75000 0.58669 0.33062 1.00000
  Rh6 Rh 0.25000 0.41331 0.66938 1.00000
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