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KCrHPtSeS

Alexandria ALEX

Alex-ID: agm006385103 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
KCrHPtSeS
Alex-ID
agm006385103
Elements
6
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
114.53
ų
Cell a
3.6201
Å
Cell b
4.5266
Å
Cell c
7.0254
Å
α angle
84.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCrHPtSeS
K
1.00 · 16.7%
Cr
1.00 · 16.7%
H
1.00 · 16.7%
Pt
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-0.6597
eV/atom
Corrected total energy
-31.6296
eV
Raw total energy
-30.9661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0378
eV
DOS at Fermi level
2.1309
Total magnetisation
3.0256
μB

Additional Information

Prototype ID

ABCDEF_617_spg1

Decomposition

K3Cr11S18 KPt2Se3 K3(CrSe2)5 CrPt3 K2PtSe2 K2H6Pt

Computed at

2024-03-02 10:43:58.373282

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: agm006385103).

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 agm006385103
data_agm006385103
_cell_length_a     3.62005
_cell_length_b     4.52664
_cell_length_c     7.02540
_cell_angle_alpha  84.16194
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.52582
_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 0.50000 0.04492 0.73803 1.00000
  Cr1 Cr 0.50000 0.54237 0.26582 1.00000
  H1 H 0.50000 0.04865 0.26088 1.00000
  Pt1 Pt 0.00000 0.03917 0.25963 1.00000
  Se1 Se 0.00000 0.47888 0.01676 1.00000
  S1 S 0.00000 0.61825 0.48622 1.00000
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