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CePr(H4Rh)2

Alexandria ALEX

Alex-ID: agm004895035 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CePr(H4Rh)2
Alex-ID
agm004895035
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
139.62
ų
Cell a
5.1786
Å
Cell b
5.1786
Å
Cell c
6.7142
Å
α angle
67.32
°
β angle
67.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(H4Rh)2
Ce
1.00 · 8.3%
Pr
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.3817
eV/atom
Corrected total energy
-55.9194
eV
Raw total energy
-55.9194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3197
Total magnetisation
0.9949
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

CeH4Rh PrH4Rh

Computed at

2023-01-01 22:27:07.914963

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: agm004895035).

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 agm004895035
data_agm004895035
_cell_length_a     5.17860
_cell_length_b     5.17860
_cell_length_c     6.71417
_cell_angle_alpha  67.31607
_cell_angle_beta   67.31607
_cell_angle_gamma  60.00000
_cell_volume       139.62223
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13614 0.13614 0.59157 1.00000
  H2 H 0.51525 0.37209 0.16340 1.00000
  H3 H 0.86386 0.86386 0.40843 1.00000
  H4 H 0.94927 0.51525 0.16340 1.00000
  H5 H 0.05073 0.48475 0.83660 1.00000
  H6 H 0.37209 0.94927 0.16340 1.00000
  H7 H 0.62791 0.05073 0.83660 1.00000
  H8 H 0.48475 0.62791 0.83660 1.00000
  Rh1 Rh 0.33651 0.33651 0.99048 1.00000
  Rh2 Rh 0.66349 0.66349 0.00952 1.00000
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