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K7Pt3

Alexandria ALEX

Alex-ID: agm012996446 · Space group: Ibam (#72)

Basic Information

Formula
K7Pt3
Alex-ID
agm012996446
Elements
2
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
748.56
ų
Cell a
10.1659
Å
Cell b
10.1659
Å
Cell c
10.1659
Å
α angle
121.80
°
β angle
116.85
°
γ angle
91.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K7Pt3
K
14.00 · 70.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
0.1015
eV/atom
Corrected total energy
-49.9282
eV
Raw total energy
-49.9282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_368_spg72

Decomposition

KPt2 K

Computed at

2024-07-10 06:20:44.277489

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: agm012996446).

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 agm012996446
data_agm012996446
_cell_length_a     10.16592
_cell_length_b     10.16592
_cell_length_c     10.16592
_cell_angle_alpha  121.80291
_cell_angle_beta   116.85058
_cell_angle_gamma  91.22254
_cell_volume       748.55756
_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 0.62757 0.33452 0.70695 1.00000
  K2 K 0.12757 0.92062 0.79305 1.00000
  K3 K 0.37243 0.66548 0.29305 1.00000
  K4 K 0.87243 0.07938 0.20695 1.00000
  K5 K 0.88969 0.71831 0.82862 1.00000
  K6 K 0.38969 0.06107 0.67138 1.00000
  K7 K 0.11031 0.28169 0.17138 1.00000
  K8 K 0.61031 0.93893 0.32862 1.00000
  K9 K 0.48034 0.23034 0.25000 1.00000
  K10 K 0.51966 0.76966 0.75000 1.00000
  K11 K 0.75000 0.50000 0.25000 1.00000
  K12 K 0.25000 0.50000 0.75000 1.00000
  K13 K 0.01966 0.76966 0.25000 1.00000
  K14 K 0.98034 0.23034 0.75000 1.00000
  Pt1 Pt 0.83419 0.35444 0.52025 1.00000
  Pt2 Pt 0.33419 0.31395 0.97975 1.00000
  Pt3 Pt 0.16581 0.64556 0.47975 1.00000
  Pt4 Pt 0.66581 0.68605 0.02025 1.00000
  Pt5 Pt 0.25000 0.00000 0.25000 1.00000
  Pt6 Pt 0.75000 0.00000 0.75000 1.00000
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