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K2MgPtRhO6

Alexandria ALEX

Alex-ID: agm010904542 · Space group: Cm (#8)

Basic Information

Formula
K2MgPtRhO6
Alex-ID
agm010904542
Elements
5
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
156.63
ų
Cell a
7.8235
Å
Cell b
7.8235
Å
Cell c
7.1104
Å
α angle
65.41
°
β angle
114.59
°
γ angle
156.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MgPtRhO6
K
2.00 · 18.2%
Mg
1.00 · 9.1%
Pt
1.00 · 9.1%
Rh
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-1.6765
eV/atom
Corrected total energy
-65.4290
eV
Raw total energy
-61.2153
eV

Electronic Structure

Indirect band gap
0.0211
eV
Direct band gap
0.1645
eV
DOS at Fermi level
4.6437
Total magnetisation
0.9590
μB

Additional Information

Prototype ID

ABCD2E6_12_spg8

Decomposition

K3Rh3O8 K4(RhO2)7 K3PtO4 K2Mg(PtO3)2 MgO

Computed at

2025-01-03 05:45:48

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: agm010904542).

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 agm010904542
data_agm010904542
_cell_length_a     7.82354
_cell_length_b     7.82354
_cell_length_c     7.11042
_cell_angle_alpha  65.41458
_cell_angle_beta   114.58542
_cell_angle_gamma  156.57399
_cell_volume       156.62948
_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 0.53868 0.46132 0.57999 1.00000
  K2 K 0.79499 0.20501 0.08330 1.00000
  Mg1 Mg 0.66876 0.33124 0.33644 1.00000
  Pt1 Pt 0.00445 0.99555 0.00285 1.00000
  Rh1 Rh 0.32871 0.67129 0.65878 1.00000
  O1 O 0.59105 0.40895 0.00794 1.00000
  O2 O 0.92114 0.07886 0.68042 1.00000
  O3 O 0.26361 0.73639 0.35322 1.00000
  O4 O 0.74598 0.25402 0.66393 1.00000
  O5 O 0.07538 0.92462 0.31567 1.00000
  O6 O 0.41414 0.58586 0.98413 1.00000
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