Navigation

HEAS Data Platform · Materials Science Database

PaCr2RhO8

Alexandria ALEX

Alex-ID: agm004889641 · Space group: I-4m2 (#119)

Basic Information

Formula
PaCr2RhO8
Alex-ID
agm004889641
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
127.85
ų
Cell a
5.0430
Å
Cell b
5.0430
Å
Cell c
6.1636
Å
α angle
114.15
°
β angle
114.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCr2RhO8
Pa
1.00 · 8.3%
Cr
2.00 · 16.7%
Rh
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3299
eV/atom
Formation energy
-2.1583
eV/atom
Corrected total energy
-101.6625
eV
Raw total energy
-92.0182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9355
Total magnetisation
6.0086
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

CrRhO4 PaCrO4

Computed at

2023-01-06 05:40:14.646535

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: agm004889641).

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 agm004889641
data_agm004889641
_cell_length_a     5.04297
_cell_length_b     5.04297
_cell_length_c     6.16358
_cell_angle_alpha  114.14796
_cell_angle_beta   114.14796
_cell_angle_gamma  90.00000
_cell_volume       127.85231
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  O1 O 0.87136 0.87017 0.25984 1.00000
  O2 O 0.38848 0.38967 0.25984 1.00000
  O3 O 0.61017 0.61172 0.74044 1.00000
  O4 O 0.13027 0.12872 0.74044 1.00000
  O5 O 0.87128 0.38983 0.25956 1.00000
  O6 O 0.38828 0.86973 0.25956 1.00000
  O7 O 0.12983 0.61152 0.74016 1.00000
  O8 O 0.61033 0.12864 0.74016 1.00000
Get direct link