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K6Ag3Pt

Alexandria ALEX

Alex-ID: agm071401418 · Space group: P4_332 (#212)

Basic Information

Formula
K6Ag3Pt
Alex-ID
agm071401418
Elements
3
Sites
40
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,889.16
ų
Cell a
12.3620
Å
Cell b
12.3620
Å
Cell c
12.3620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Ag3Pt
K
24.00 · 60.0%
Ag
12.00 · 30.0%
Pt
4.00 · 10.0%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-81.9430
eV
Raw total energy
-81.9429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0291
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C6_2666_spg212

Decomposition

K2Ag3 K KPt2

Computed at

2024-09-10 04:34:13.224059

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: agm071401418).

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 agm071401418
data_agm071401418
_cell_length_a     12.36201
_cell_length_b     12.36201
_cell_length_c     12.36201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1889.15527
_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 0.12254 0.46017 0.17367 1.00000
  K2 K 0.37746 0.53983 0.67367 1.00000
  K3 K 0.87746 0.96017 0.32633 1.00000
  K4 K 0.62254 0.03983 0.82633 1.00000
  K5 K 0.17367 0.12254 0.46017 1.00000
  K6 K 0.67367 0.37746 0.53983 1.00000
  K7 K 0.32633 0.87746 0.96017 1.00000
  K8 K 0.82633 0.62254 0.03983 1.00000
  K9 K 0.46017 0.17367 0.12254 1.00000
  K10 K 0.53983 0.67367 0.37746 1.00000
  K11 K 0.96017 0.32633 0.87746 1.00000
  K12 K 0.03983 0.82633 0.62254 1.00000
  K13 K 0.71017 0.87254 0.57633 1.00000
  K14 K 0.78983 0.12746 0.07633 1.00000
  K15 K 0.21017 0.62746 0.42367 1.00000
  K16 K 0.28983 0.37254 0.92367 1.00000
  K17 K 0.37254 0.92367 0.28983 1.00000
  K18 K 0.62746 0.42367 0.21017 1.00000
  K19 K 0.12746 0.07633 0.78983 1.00000
  K20 K 0.87254 0.57633 0.71017 1.00000
  K21 K 0.42367 0.21017 0.62746 1.00000
  K22 K 0.92367 0.28983 0.37254 1.00000
  K23 K 0.57633 0.71017 0.87254 1.00000
  K24 K 0.07633 0.78983 0.12746 1.00000
  Ag1 Ag 0.62500 0.46722 0.78278 1.00000
  Ag2 Ag 0.87500 0.53278 0.28278 1.00000
  Ag3 Ag 0.37500 0.96722 0.71722 1.00000
  Ag4 Ag 0.12500 0.03278 0.21722 1.00000
  Ag5 Ag 0.78278 0.62500 0.46722 1.00000
  Ag6 Ag 0.28278 0.87500 0.53278 1.00000
  Ag7 Ag 0.71722 0.37500 0.96722 1.00000
  Ag8 Ag 0.21722 0.12500 0.03278 1.00000
  Ag9 Ag 0.46722 0.78278 0.62500 1.00000
  Ag10 Ag 0.53278 0.28278 0.87500 1.00000
  Ag11 Ag 0.96722 0.71722 0.37500 1.00000
  Ag12 Ag 0.03278 0.21722 0.12500 1.00000
  Pt1 Pt 0.62500 0.62500 0.62500 1.00000
  Pt2 Pt 0.87500 0.37500 0.12500 1.00000
  Pt3 Pt 0.37500 0.12500 0.87500 1.00000
  Pt4 Pt 0.12500 0.87500 0.37500 1.00000
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