Navigation

HEAS Data Platform · Materials Science Database

KPmRhO4

Alexandria ALEX

Alex-ID: agm005050996 · Space group: P2_1/m (#11)

Basic Information

Formula
KPmRhO4
Alex-ID
agm005050996
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
243.26
ų
Cell a
5.9144
Å
Cell b
5.5862
Å
Cell c
8.2054
Å
α angle
90.00
°
β angle
116.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmRhO4
K
2.00 · 14.3%
Pm
2.00 · 14.3%
Rh
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2232
eV/atom
Formation energy
-2.0746
eV/atom
Corrected total energy
-95.1185
eV
Raw total energy
-89.5002
eV

Electronic Structure

Indirect band gap
0.0828
eV
Direct band gap
0.1615
eV
DOS at Fermi level
4.1286
Total magnetisation
1.8620
μB

Additional Information

Prototype ID

ABCD4_564_spg11

Decomposition

KPmO2 K3Rh3O8 K4(RhO2)7 Pm2O3

Computed at

2022-07-16 03:49:06.312906

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: agm005050996).

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 agm005050996
data_agm005050996
_cell_length_a     5.91439
_cell_length_b     5.58618
_cell_length_c     8.20544
_cell_angle_alpha  90.00000
_cell_angle_beta   116.19315
_cell_angle_gamma  90.00000
_cell_volume       243.25916
_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
  K1 K 0.48861 0.75000 0.88144 1.00000
  K2 K 0.51139 0.25000 0.11856 1.00000
  Pm1 Pm 0.77599 0.75000 0.47668 1.00000
  Pm2 Pm 0.22401 0.25000 0.52332 1.00000
  Rh1 Rh 0.16637 0.75000 0.28203 1.00000
  Rh2 Rh 0.83363 0.25000 0.71797 1.00000
  O1 O 0.06830 0.48118 0.69524 1.00000
  O2 O 0.93170 0.98118 0.30476 1.00000
  O3 O 0.93170 0.51882 0.30476 1.00000
  O4 O 0.06830 0.01882 0.69524 1.00000
  O5 O 0.39221 0.75000 0.18124 1.00000
  O6 O 0.60779 0.25000 0.81876 1.00000
  O7 O 0.41196 0.75000 0.53525 1.00000
  O8 O 0.58804 0.25000 0.46475 1.00000
Get direct link