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Ce3NiRh5

Alexandria ALEX

Alex-ID: agm072201643 · Space group: P1 (#1)

Basic Information

Formula
Ce3NiRh5
Alex-ID
agm072201643
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.15
ų
Cell a
5.0360
Å
Cell b
5.8875
Å
Cell c
5.9844
Å
α angle
82.49
°
β angle
104.66
°
γ angle
92.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3NiRh5
Ce
3.00 · 33.3%
Ni
1.00 · 11.1%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-65.3828
eV
Raw total energy
-65.3828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1020_spg8

Decomposition

CeRh2 Ce2NiRh3

Computed at

2024-09-24 18:14:32.289347

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: agm072201643).

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 agm072201643
data_agm072201643
_cell_length_a     5.03600
_cell_length_b     5.88748
_cell_length_c     5.98436
_cell_angle_alpha  82.48602
_cell_angle_beta   104.65583
_cell_angle_gamma  92.95583
_cell_volume       170.15369
_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 0.30261 0.72100 0.97121 1.00000
  Ce2 Ce 0.45658 0.27643 0.68152 1.00000
  Ce3 Ce 0.87605 0.99531 0.32577 1.00000
  Ni1 Ni 0.04834 0.17758 0.85885 1.00000
  Rh1 Rh 0.96228 0.46543 0.13203 1.00000
  Rh2 Rh 0.80946 0.50389 0.53252 1.00000
  Rh3 Rh 0.29201 0.76533 0.43936 1.00000
  Rh4 Rh 0.45889 0.22438 0.20319 1.00000
  Rh5 Rh 0.70796 0.82597 0.80874 1.00000
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