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La3PrRh8

Alexandria ALEX

Alex-ID: agm005991027 · Space group: R3m (#160)

Basic Information

Formula
La3PrRh8
Alex-ID
agm005991027
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
228.30
ų
Cell a
5.4421
Å
Cell b
5.4421
Å
Cell c
9.4392
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3PrRh8
La
3.00 · 25.0%
Pr
1.00 · 8.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.6832
eV/atom
Corrected total energy
-86.5766
eV
Raw total energy
-86.5766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

LaRh2 PrRh2

Computed at

2023-09-09 15:54:30.336142

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: agm005991027).

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 agm005991027
data_agm005991027
_cell_length_a     5.44212
_cell_length_b     5.44212
_cell_length_c     9.43919
_cell_angle_alpha  73.24543
_cell_angle_beta   73.24544
_cell_angle_gamma  60.00000
_cell_volume       228.29742
_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 0.37489 0.37489 0.87533 1.00000
  La2 La 0.00031 0.00031 0.99906 1.00000
  La3 La 0.49974 0.49974 0.50077 1.00000
  Pr1 Pr 0.87504 0.87504 0.37488 1.00000
  Rh1 Rh 0.93745 0.43725 0.18806 1.00000
  Rh2 Rh 0.43775 0.93763 0.68699 1.00000
  Rh3 Rh 0.43725 0.43725 0.18806 1.00000
  Rh4 Rh 0.93763 0.93763 0.68699 1.00000
  Rh5 Rh 0.18757 0.18757 0.43730 1.00000
  Rh6 Rh 0.68749 0.68749 0.93753 1.00000
  Rh7 Rh 0.43725 0.93745 0.18806 1.00000
  Rh8 Rh 0.93763 0.43775 0.68699 1.00000
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