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KVRhO4

Alexandria ALEX

Alex-ID: agm005050992 · Space group: P2_1/m (#11)

Basic Information

Formula
KVRhO4
Alex-ID
agm005050992
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
217.94
ų
Cell a
5.5748
Å
Cell b
5.6695
Å
Cell c
7.1341
Å
α angle
90.00
°
β angle
104.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVRhO4
K
2.00 · 14.3%
V
2.00 · 14.3%
Rh
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3357
eV/atom
Formation energy
-1.6614
eV/atom
Corrected total energy
-98.0695
eV
Raw total energy
-89.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
3.8163
Total magnetisation
1.7831
μB

Additional Information

Prototype ID

ABCD4_632_spg11

Decomposition

K2V3O8 KVO3 K(RhO2)4 Rh

Computed at

2022-07-16 04:07:11.617978

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: agm005050992).

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 agm005050992
data_agm005050992
_cell_length_a     5.57481
_cell_length_b     5.66950
_cell_length_c     7.13407
_cell_angle_alpha  90.00000
_cell_angle_beta   104.86480
_cell_angle_gamma  90.00000
_cell_volume       217.93631
_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 0.73525 0.75000 0.96048 1.00000
  K2 K 0.26475 0.25000 0.03952 1.00000
  V1 V 0.25677 0.75000 0.36685 1.00000
  V2 V 0.74323 0.25000 0.63315 1.00000
  Rh1 Rh 0.75739 0.75000 0.47217 1.00000
  Rh2 Rh 0.24261 0.25000 0.52783 1.00000
  O1 O 0.95061 0.49033 0.68780 1.00000
  O2 O 0.04939 0.99033 0.31220 1.00000
  O3 O 0.04939 0.50967 0.31220 1.00000
  O4 O 0.95061 0.00967 0.68780 1.00000
  O5 O 0.45545 0.75000 0.20894 1.00000
  O6 O 0.54455 0.25000 0.79106 1.00000
  O7 O 0.47614 0.75000 0.60020 1.00000
  O8 O 0.52386 0.25000 0.39980 1.00000
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