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K3PtRh3Se8

Alexandria ALEX

Alex-ID: agm050410031 · Space group: R-3m (#166)

Basic Information

Formula
K3PtRh3Se8
Alex-ID
agm050410031
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.00
ų
Cell a
7.6912
Å
Cell b
7.6912
Å
Cell c
8.5509
Å
α angle
63.22
°
β angle
116.78
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PtRh3Se8
K
3.00 · 20.0%
Pt
1.00 · 6.7%
Rh
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.6734
eV/atom
Corrected total energy
-69.4755
eV
Raw total energy
-69.4755
eV

Electronic Structure

Indirect band gap
0.7492
eV
Direct band gap
0.8707
eV
DOS at Fermi level
-0.2030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K(RhSe2)4 K2PtSe2 KRhSe2

Computed at

2024-12-05 09:06:07

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: agm050410031).

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 agm050410031
data_agm050410031
_cell_length_a     7.69117
_cell_length_b     7.69117
_cell_length_c     8.55095
_cell_angle_alpha  63.21554
_cell_angle_beta   116.78446
_cell_angle_gamma  120.02660
_cell_volume       373.99821
_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 0.00000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.72304 0.27696 0.16891 1.00000
  Se2 Se 0.27696 0.72304 0.83109 1.00000
  Se3 Se 0.22501 0.77499 0.16873 1.00000
  Se4 Se 0.77499 0.22501 0.83127 1.00000
  Se5 Se 0.71901 0.77507 0.16865 1.00000
  Se6 Se 0.28099 0.22493 0.83135 1.00000
  Se7 Se 0.22493 0.28099 0.16865 1.00000
  Se8 Se 0.77507 0.71901 0.83135 1.00000
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