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Ce6NiRh8

Alexandria ALEX

Alex-ID: agm072990697 · Space group: P-1 (#2)

Basic Information

Formula
Ce6NiRh8
Alex-ID
agm072990697
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.68
ų
Cell a
5.5376
Å
Cell b
7.3595
Å
Cell c
8.4730
Å
α angle
83.92
°
β angle
106.32
°
γ angle
113.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6NiRh8
Ce
6.00 · 40.0%
Ni
1.00 · 6.7%
Rh
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.6772
eV/atom
Corrected total energy
-110.3562
eV
Raw total energy
-110.3562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
17.1852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_184_spg2

Decomposition

CeRh2 Ce2NiRh3 CeRh

Computed at

2024-10-07 05:29:49.006382

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: agm072990697).

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 agm072990697
data_agm072990697
_cell_length_a     5.53756
_cell_length_b     7.35949
_cell_length_c     8.47305
_cell_angle_alpha  83.91554
_cell_angle_beta   106.31760
_cell_angle_gamma  113.16195
_cell_volume       304.68233
_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 0.96514 0.22731 0.56201 1.00000
  Ce2 Ce 0.72529 0.25448 0.93563 1.00000
  Ce3 Ce 0.61130 0.72662 0.74724 1.00000
  Ce4 Ce 0.03486 0.77269 0.43799 1.00000
  Ce5 Ce 0.27471 0.74552 0.06437 1.00000
  Ce6 Ce 0.38870 0.27338 0.25276 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.77805 0.99328 0.23551 1.00000
  Rh2 Rh 0.22195 0.00672 0.76449 1.00000
  Rh3 Rh 0.97473 0.40532 0.27069 1.00000
  Rh4 Rh 0.48138 0.69695 0.43310 1.00000
  Rh5 Rh 0.72955 0.65709 0.08107 1.00000
  Rh6 Rh 0.02527 0.59468 0.72931 1.00000
  Rh7 Rh 0.51862 0.30305 0.56690 1.00000
  Rh8 Rh 0.27045 0.34291 0.91893 1.00000
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