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K2Pt3

Alexandria ALEX

Alex-ID: agm005505576 · Space group: Fdd2 (#43)

Basic Information

Formula
K2Pt3
Alex-ID
agm005505576
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
220.97
ų
Cell a
13.2360
Å
Cell b
7.0338
Å
Cell c
11.3906
Å
α angle
88.56
°
β angle
32.09
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pt3
K
4.00 · 40.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.0912
eV/atom
Corrected total energy
-41.8491
eV
Raw total energy
-41.8491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
1.3325
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_497_spg43

Decomposition

KPt2 K

Computed at

2023-03-20 08:12:56.218536

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: agm005505576).

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 agm005505576
data_agm005505576
_cell_length_a     13.23603
_cell_length_b     7.03379
_cell_length_c     11.39060
_cell_angle_alpha  88.55979
_cell_angle_beta   32.08956
_cell_angle_gamma  59.35065
_cell_volume       220.97458
_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 0.37443 0.61940 0.37682 1.00000
  K2 K 0.62935 0.37682 0.61940 1.00000
  K3 K 0.63060 0.87557 0.62065 1.00000
  K4 K 0.87318 0.62065 0.87557 1.00000
  Pt1 Pt 0.66490 0.66694 0.33579 1.00000
  Pt2 Pt 0.33237 0.33579 0.66694 1.00000
  Pt3 Pt 0.58306 0.58510 0.91763 1.00000
  Pt4 Pt 0.91421 0.91763 0.58510 1.00000
  Pt5 Pt 0.99895 0.00105 0.00105 1.00000
  Pt6 Pt 0.24895 0.25105 0.25105 1.00000
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