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La3Pr(RhO3)4

Alexandria ALEX

Alex-ID: agm011671010 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
La3Pr(RhO3)4
Alex-ID
agm011671010
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
256.83
ų
Cell a
7.9274
Å
Cell b
5.4975
Å
Cell c
5.8932
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr(RhO3)4
La
3.00 · 15.0%
Pr
1.00 · 5.0%
Rh
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5306
eV/atom
Corrected total energy
-159.0777
eV
Raw total energy
-150.6502
eV

Electronic Structure

Indirect band gap
0.5179
eV
Direct band gap
0.5226
eV
DOS at Fermi level
-0.3891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

La3Pr(RhO3)4

Computed at

2024-04-23 01:28:25.537579

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: agm011671010).

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 agm011671010
data_agm011671010
_cell_length_a     7.92736
_cell_length_b     5.49754
_cell_length_c     5.89316
_cell_angle_alpha  89.98505
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.82981
_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 0.97842 0.92831 1.00000
  La2 La 0.00000 0.47966 0.57058 1.00000
  La3 La 0.00000 0.02091 0.07158 1.00000
  Pr1 Pr 0.50000 0.52339 0.42627 1.00000
  Rh1 Rh 0.25049 0.00063 0.50015 1.00000
  Rh2 Rh 0.74982 0.49932 0.99896 1.00000
  Rh3 Rh 0.74951 0.00063 0.50015 1.00000
  Rh4 Rh 0.25018 0.49932 0.99896 1.00000
  O1 O 0.19767 0.18696 0.80307 1.00000
  O2 O 0.80080 0.31330 0.30328 1.00000
  O3 O 0.69506 0.80893 0.19971 1.00000
  O4 O 0.30332 0.68723 0.69591 1.00000
  O5 O 0.30494 0.80893 0.19971 1.00000
  O6 O 0.69668 0.68723 0.69591 1.00000
  O7 O 0.80233 0.18696 0.80307 1.00000
  O8 O 0.19920 0.31330 0.30328 1.00000
  O9 O 0.50000 0.39409 0.03375 1.00000
  O10 O 0.50000 0.10997 0.53167 1.00000
  O11 O 0.00000 0.60596 0.96795 1.00000
  O12 O 0.00000 0.89485 0.46772 1.00000
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