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Ce3H2Rh5

Alexandria ALEX

Alex-ID: agm006348151 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ce3H2Rh5
Alex-ID
agm006348151
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
315.36
ų
Cell a
8.5813
Å
Cell b
8.5813
Å
Cell c
8.5813
Å
α angle
139.38
°
β angle
128.85
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3H2Rh5
Ce
6.00 · 30.0%
H
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.5180
eV/atom
Corrected total energy
-132.4365
eV
Raw total energy
-132.4365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.3882
Total magnetisation
1.8326
μB

Additional Information

Prototype ID

A2B3C5_106_spg72

Decomposition

Ce2H6Rh CeRh2

Computed at

2024-02-24 04:50:37

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: agm006348151).

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 agm006348151
data_agm006348151
_cell_length_a     8.58128
_cell_length_b     8.58128
_cell_length_c     8.58128
_cell_angle_alpha  139.37805
_cell_angle_beta   128.84601
_cell_angle_gamma  67.27855
_cell_volume       315.35608
_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 0.75000 0.75000 1.00000
  Ce2 Ce 0.00000 0.25000 0.25000 1.00000
  Ce3 Ce 0.52550 0.85480 0.67070 1.00000
  Ce4 Ce 0.47450 0.14520 0.32930 1.00000
  Ce5 Ce 0.18410 0.35480 0.82930 1.00000
  Ce6 Ce 0.81590 0.64520 0.17070 1.00000
  H1 H 0.15025 0.63842 0.51183 1.00000
  H2 H 0.84975 0.36158 0.48817 1.00000
  H3 H 0.12658 0.13842 0.98817 1.00000
  H4 H 0.87342 0.86158 0.01183 1.00000
  Rh1 Rh 0.50000 0.75000 0.25000 1.00000
  Rh2 Rh 0.50000 0.25000 0.75000 1.00000
  Rh3 Rh 0.21318 0.96318 0.75000 1.00000
  Rh4 Rh 0.78682 0.53682 0.75000 1.00000
  Rh5 Rh 0.78682 0.03682 0.25000 1.00000
  Rh6 Rh 0.21318 0.46318 0.25000 1.00000
  Rh7 Rh 0.40109 0.62298 0.77811 1.00000
  Rh8 Rh 0.59891 0.37702 0.22189 1.00000
  Rh9 Rh 0.84487 0.12298 0.72189 1.00000
  Rh10 Rh 0.15513 0.87702 0.27811 1.00000
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