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K2Pt3Se2

Alexandria ALEX

Alex-ID: agm010000236 · Space group: I2_13 (#199)

Basic Information

Formula
K2Pt3Se2
Alex-ID
agm010000236
Elements
3
Sites
14
Space group
I2_13 (#199)
Crystal system
cubic
Volume
359.81
ų
Cell a
7.7606
Å
Cell b
7.7606
Å
Cell c
7.7606
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pt3Se2
K
4.00 · 28.6%
Pt
6.00 · 42.9%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1563
eV/atom
Formation energy
-0.4913
eV/atom
Corrected total energy
-61.7781
eV
Raw total energy
-61.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_719_spg24

Decomposition

K2PtSe2 Pt

Computed at

2024-03-27 08:42:19

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: agm010000236).

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 agm010000236
data_agm010000236
_cell_length_a     7.76064
_cell_length_b     7.76064
_cell_length_c     7.76064
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       359.80774
_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 0.94476 0.94476 0.94476 1.00000
  K2 K 0.55524 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.55524 1.00000
  K4 K 0.00000 0.55524 0.50000 1.00000
  Pt1 Pt 0.20353 0.25000 0.45353 1.00000
  Pt2 Pt 0.29647 0.75000 0.04647 1.00000
  Pt3 Pt 0.45353 0.20353 0.25000 1.00000
  Pt4 Pt 0.04647 0.29647 0.75000 1.00000
  Pt5 Pt 0.25000 0.45353 0.20353 1.00000
  Pt6 Pt 0.75000 0.04647 0.29647 1.00000
  Se1 Se 0.52795 0.52795 0.52795 1.00000
  Se2 Se 0.97205 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.97205 1.00000
  Se4 Se 0.00000 0.97205 0.50000 1.00000
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