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La5Pr2Rh5

Alexandria ALEX

Alex-ID: agm005662449 · Space group: C2/m (#12)

Basic Information

Formula
La5Pr2Rh5
Alex-ID
agm005662449
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.02
ų
Cell a
4.0613
Å
Cell b
7.1246
Å
Cell c
12.6691
Å
α angle
71.94
°
β angle
80.78
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Rh5
La
5.00 · 41.7%
Pr
2.00 · 16.7%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.6459
eV/atom
Corrected total energy
-78.7126
eV
Raw total energy
-78.7126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
7.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Pr5Rh3 La4Rh3 LaRh

Computed at

2023-06-19 06:41:38.278202

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: agm005662449).

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 agm005662449
data_agm005662449
_cell_length_a     4.06134
_cell_length_b     7.12459
_cell_length_c     12.66906
_cell_angle_alpha  71.93715
_cell_angle_beta   80.77653
_cell_angle_gamma  73.43981
_cell_volume       333.01949
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.34530 0.25913 0.05026 1.00000
  La3 La 0.26132 0.12001 0.35735 1.00000
  La4 La 0.73868 0.87999 0.64265 1.00000
  La5 La 0.65470 0.74087 0.94974 1.00000
  Pr1 Pr 0.95975 0.29621 0.78428 1.00000
  Pr2 Pr 0.04025 0.70379 0.21572 1.00000
  Rh1 Rh 0.88383 0.80445 0.42789 1.00000
  Rh2 Rh 0.30036 0.58739 0.81189 1.00000
  Rh3 Rh 0.69964 0.41261 0.18811 1.00000
  Rh4 Rh 0.11617 0.19555 0.57211 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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