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KHPtRhSe2

Alexandria ALEX

Alex-ID: agm006355322 · Space group: P1 (#1)

Basic Information

Formula
KHPtRhSe2
Alex-ID
agm006355322
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
144.66
ų
Cell a
4.2776
Å
Cell b
6.3963
Å
Cell c
5.4782
Å
α angle
101.67
°
β angle
91.60
°
γ angle
99.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHPtRhSe2
K
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Rh
1.00 · 16.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1860
eV/atom
Formation energy
-0.3528
eV/atom
Corrected total energy
-26.8792
eV
Raw total energy
-26.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_21_spg6

Decomposition

K(RhSe2)4 KPt2Se3 K2PtSe2 K2H6Pt Rh

Computed at

2024-02-25 09:16:32

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: agm006355322).

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 agm006355322
data_agm006355322
_cell_length_a     4.27763
_cell_length_b     6.39633
_cell_length_c     5.47816
_cell_angle_alpha  101.67302
_cell_angle_beta   91.60203
_cell_angle_gamma  99.10458
_cell_volume       144.66047
_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 0.71485 0.44371 0.23306 1.00000
  H1 H 0.35161 0.88705 0.53959 1.00000
  Pt1 Pt 0.30680 0.68510 0.71949 1.00000
  Rh1 Rh 0.63993 0.08860 0.69776 1.00000
  Se1 Se 0.18602 0.29345 0.68049 1.00000
  Se2 Se 0.84547 0.82992 0.87456 1.00000
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