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PrRhO4

Alexandria ALEX

Alex-ID: agm003738579 · Space group: C2/c (#15)

Basic Information

Formula
PrRhO4
Alex-ID
agm003738579
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
180.75
ų
Cell a
6.1293
Å
Cell b
7.2471
Å
Cell c
5.7698
Å
α angle
113.68
°
β angle
105.28
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrRhO4
Pr
2.00 · 16.7%
Rh
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-2.1595
eV/atom
Corrected total energy
-89.8509
eV
Raw total energy
-84.2326
eV

Electronic Structure

Indirect band gap
0.3048
eV
Direct band gap
0.3804
eV
DOS at Fermi level
0.3320
Total magnetisation
4.0722
μB

Additional Information

Prototype ID

ABC4_60_spg15

Decomposition

RhO2 PrO2

Computed at

2022-04-18 20:08:57.752668

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: agm003738579).

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 agm003738579
data_agm003738579
_cell_length_a     6.12925
_cell_length_b     7.24706
_cell_length_c     5.76978
_cell_angle_alpha  113.68312
_cell_angle_beta   105.27980
_cell_angle_gamma  115.22229
_cell_volume       180.75156
_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
  Pr1 Pr 0.38323 0.63323 0.26646 1.00000
  Pr2 Pr 0.61677 0.36677 0.73354 1.00000
  Rh1 Rh 0.24420 0.99420 0.98839 1.00000
  Rh2 Rh 0.75580 0.00580 0.01161 1.00000
  O1 O 0.89871 0.29611 0.00667 1.00000
  O2 O 0.83316 0.83354 0.70611 1.00000
  O3 O 0.60795 0.71056 0.00667 1.00000
  O4 O 0.37296 0.87258 0.70611 1.00000
  O5 O 0.62704 0.12742 0.29389 1.00000
  O6 O 0.39205 0.28944 0.99333 1.00000
  O7 O 0.16684 0.16646 0.29389 1.00000
  O8 O 0.10129 0.70389 0.99333 1.00000
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