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Ce(H2Rh)2

Alexandria ALEX

Alex-ID: agm006420177 · Space group: I-42d (#122)

Basic Information

Formula
Ce(H2Rh)2
Alex-ID
agm006420177
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.21
ų
Cell a
5.9549
Å
Cell b
5.9549
Å
Cell c
5.9549
Å
α angle
99.49
°
β angle
99.49
°
γ angle
132.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(H2Rh)2
Ce
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-0.4098
eV/atom
Corrected total energy
-72.9289
eV
Raw total energy
-72.9289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.9686
Total magnetisation
-0.4806
μB

Additional Information

Prototype ID

AB2C4_249_spg70

Decomposition

CeH5Rh Ce(HRh)3

Computed at

2024-02-27 18:56:05.749271

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: agm006420177).

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 agm006420177
data_agm006420177
_cell_length_a     5.95491
_cell_length_b     5.95491
_cell_length_c     5.95491
_cell_angle_alpha  99.48987
_cell_angle_beta   99.48987
_cell_angle_gamma  132.08663
_cell_volume       143.21320
_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
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  H1 H 0.41828 0.59410 0.21590 1.00000
  H2 H 0.87180 0.15590 0.32418 1.00000
  H3 H 0.37820 0.20237 0.78410 1.00000
  H4 H 0.79763 0.58172 0.17582 1.00000
  H5 H 0.40590 0.62180 0.82418 1.00000
  H6 H 0.83172 0.54763 0.67582 1.00000
  H7 H 0.45237 0.12820 0.28410 1.00000
  H8 H 0.84410 0.16828 0.71590 1.00000
  Rh1 Rh 0.78416 0.37500 0.90916 1.00000
  Rh2 Rh 0.46584 0.87500 0.09084 1.00000
  Rh3 Rh 0.12500 0.21584 0.59084 1.00000
  Rh4 Rh 0.62500 0.53416 0.40916 1.00000
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