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K2CrPtRhO6

Alexandria ALEX

Alex-ID: agm010908552 · Space group: Cm (#8)

Basic Information

Formula
K2CrPtRhO6
Alex-ID
agm010908552
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.50
ų
Cell a
7.9621
Å
Cell b
7.9621
Å
Cell c
7.0024
Å
α angle
65.57
°
β angle
114.43
°
γ angle
157.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CrPtRhO6
K
2.00 · 18.2%
Cr
1.00 · 9.1%
Pt
1.00 · 9.1%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-1.6245
eV/atom
Corrected total energy
-72.8864
eV
Raw total energy
-66.6597
eV

Electronic Structure

Indirect band gap
0.7785
eV
Direct band gap
1.0851
eV
DOS at Fermi level
-0.0754
Total magnetisation
2.9839
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

Pt3O4 K(RhO2)4 K2CrO4 Cr2O3 Pt

Computed at

2024-12-29 00:01:01

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: agm010908552).

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 agm010908552
data_agm010908552
_cell_length_a     7.96207
_cell_length_b     7.96207
_cell_length_c     7.00237
_cell_angle_alpha  65.57398
_cell_angle_beta   114.42602
_cell_angle_gamma  157.11713
_cell_volume       156.49931
_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 0.46127 0.53873 0.41433 1.00000
  K2 K 0.20764 0.79236 0.93364 1.00000
  Cr1 Cr 0.32826 0.67174 0.66086 1.00000
  Pt1 Pt 0.99502 0.00498 0.99450 1.00000
  Rh1 Rh 0.66760 0.33240 0.33700 1.00000
  O1 O 0.40753 0.59247 0.98546 1.00000
  O2 O 0.07604 0.92396 0.31734 1.00000
  O3 O 0.74474 0.25526 0.66116 1.00000
  O4 O 0.25692 0.74308 0.34923 1.00000
  O5 O 0.91679 0.08321 0.67243 1.00000
  O6 O 0.58304 0.41696 0.00738 1.00000
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