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LaNiRh2

Alexandria ALEX

Alex-ID: agm005778715 · Space group: R-3m (#166)

Basic Information

Formula
LaNiRh2
Alex-ID
agm005778715
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.22
ų
Cell a
5.3736
Å
Cell b
5.3736
Å
Cell c
8.9607
Å
α angle
72.55
°
β angle
72.55
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNiRh2
La
3.00 · 25.0%
Ni
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.5107
eV/atom
Corrected total energy
-82.3705
eV
Raw total energy
-82.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9551
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7187_spg166

Decomposition

LaRh2 Ni

Computed at

2023-07-13 01:32:07.105692

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: agm005778715).

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 agm005778715
data_agm005778715
_cell_length_a     5.37358
_cell_length_b     5.37358
_cell_length_c     8.96072
_cell_angle_alpha  72.55193
_cell_angle_beta   72.55193
_cell_angle_gamma  60.00002
_cell_volume       210.22008
_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
  La1 La 0.86045 0.86045 0.41864 1.00000
  La2 La 0.13955 0.13955 0.58136 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66714 0.66714 0.99859 1.00000
  Ni2 Ni 0.33286 0.33286 0.00141 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.41955 0.41955 0.24187 1.00000
  Rh2 Rh 0.91903 0.41955 0.24187 1.00000
  Rh3 Rh 0.41955 0.91903 0.24187 1.00000
  Rh4 Rh 0.58045 0.58045 0.75813 1.00000
  Rh5 Rh 0.58045 0.08097 0.75813 1.00000
  Rh6 Rh 0.08097 0.58045 0.75813 1.00000
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