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K3Pt2

Alexandria ALEX

Alex-ID: agm005506902 · Space group: Fdd2 (#43)

Basic Information

Formula
K3Pt2
Alex-ID
agm005506902
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
331.09
ų
Cell a
13.2068
Å
Cell b
11.8914
Å
Cell c
6.5980
Å
α angle
86.16
°
β angle
63.94
°
γ angle
29.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pt2
K
6.00 · 60.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-30.6412
eV
Raw total energy
-30.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.8770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_110_spg43

Decomposition

KPt2 K

Computed at

2023-03-20 09:44:43.602457

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: agm005506902).

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 agm005506902
data_agm005506902
_cell_length_a     13.20681
_cell_length_b     11.89138
_cell_length_c     6.59798
_cell_angle_alpha  86.15648
_cell_angle_beta   63.94498
_cell_angle_gamma  29.89854
_cell_volume       331.09009
_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 0.47336 0.74363 0.25080 1.00000
  K2 K 0.53221 0.25080 0.74363 1.00000
  K3 K 0.50637 0.77664 0.71779 1.00000
  K4 K 0.99920 0.71779 0.77664 1.00000
  K5 K 0.95947 0.04053 0.04053 1.00000
  K6 K 0.20947 0.29053 0.29053 1.00000
  Pt1 Pt 0.76773 0.26897 0.69606 1.00000
  Pt2 Pt 0.26723 0.69606 0.26897 1.00000
  Pt3 Pt 0.98103 0.48227 0.98277 1.00000
  Pt4 Pt 0.55394 0.98277 0.48227 1.00000
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