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K12Sb7Pt

Alexandria ALEX

Alex-ID: agm003701807 · Space group: R-3 (#148)

Basic Information

Formula
K12Sb7Pt
Alex-ID
agm003701807
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
914.63
ų
Cell a
10.3833
Å
Cell b
10.3833
Å
Cell c
10.3833
Å
α angle
107.67
°
β angle
107.67
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12Sb7Pt
K
12.00 · 60.0%
Sb
7.00 · 35.0%
Pt
1.00 · 5.0%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-54.1381
eV
Raw total energy
-54.1381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8324
Total magnetisation
0.5503
μB

Additional Information

Prototype ID

AB7C12_21_spg148

Decomposition

K3Sb KSbPt K5Sb4

Computed at

2022-04-13 17:47:54.845060

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: agm003701807).

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 agm003701807
data_agm003701807
_cell_length_a     10.38326
_cell_length_b     10.38326
_cell_length_c     10.38326
_cell_angle_alpha  107.67266
_cell_angle_beta   107.67266
_cell_angle_gamma  107.67266
_cell_volume       914.63490
_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 0.84783 0.34554 0.70524 1.00000
  K2 K 0.65446 0.29476 0.15217 1.00000
  K3 K 0.38564 0.10997 0.30218 1.00000
  K4 K 0.89003 0.69782 0.61436 1.00000
  K5 K 0.29476 0.15217 0.65446 1.00000
  K6 K 0.69782 0.61436 0.89003 1.00000
  K7 K 0.30218 0.38564 0.10997 1.00000
  K8 K 0.70524 0.84783 0.34554 1.00000
  K9 K 0.10997 0.30218 0.38564 1.00000
  K10 K 0.61436 0.89003 0.69782 1.00000
  K11 K 0.34554 0.70524 0.84783 1.00000
  K12 K 0.15217 0.65446 0.29476 1.00000
  Sb1 Sb 0.09264 0.76863 0.99635 1.00000
  Sb2 Sb 0.23137 0.00365 0.90736 1.00000
  Sb3 Sb 0.00365 0.90736 0.23137 1.00000
  Sb4 Sb 0.50000 0.50000 0.50000 1.00000
  Sb5 Sb 0.99635 0.09264 0.76863 1.00000
  Sb6 Sb 0.76863 0.99635 0.09264 1.00000
  Sb7 Sb 0.90736 0.23137 0.00365 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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