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K3Ag4Pt

Alexandria ALEX

Alex-ID: agm006089205 · Space group: Pmmn (#59)

Basic Information

Formula
K3Ag4Pt
Alex-ID
agm006089205
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
497.27
ų
Cell a
6.4916
Å
Cell b
5.9761
Å
Cell c
12.8181
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ag4Pt
K
6.00 · 37.5%
Pt
2.00 · 12.5%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
0.0747
eV/atom
Corrected total energy
-40.4037
eV
Raw total energy
-40.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

K2Ag3 Ag KPt2

Computed at

2023-09-27 02:48:52.183984

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: agm006089205).

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 agm006089205
data_agm006089205
_cell_length_a     6.49159
_cell_length_b     5.97606
_cell_length_c     12.81808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.26629
_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 0.54861 0.00000 0.00000 1.00000
  K2 K 0.45139 0.50000 0.50000 1.00000
  K3 K 0.80313 0.50000 0.75612 1.00000
  K4 K 0.80313 0.50000 0.24388 1.00000
  K5 K 0.19687 0.00000 0.74388 1.00000
  K6 K 0.19687 0.00000 0.25612 1.00000
  Pt1 Pt 0.68823 0.50000 0.00000 1.00000
  Pt2 Pt 0.31177 0.00000 0.50000 1.00000
  Ag1 Ag 0.32846 0.50000 0.88817 1.00000
  Ag2 Ag 0.32846 0.50000 0.11183 1.00000
  Ag3 Ag 0.03388 0.23860 0.00000 1.00000
  Ag4 Ag 0.03388 0.76140 0.00000 1.00000
  Ag5 Ag 0.96612 0.73860 0.50000 1.00000
  Ag6 Ag 0.96612 0.26140 0.50000 1.00000
  Ag7 Ag 0.67154 0.00000 0.38817 1.00000
  Ag8 Ag 0.67154 0.00000 0.61183 1.00000
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