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KSbPt2

Alexandria ALEX

Alex-ID: agm005702463 · Space group: P2_1/c (#14)

Basic Information

Formula
KSbPt2
Alex-ID
agm005702463
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
387.82
ų
Cell a
6.6370
Å
Cell b
6.7553
Å
Cell c
8.6513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSbPt2
K
4.00 · 25.0%
Sb
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-0.2487
eV/atom
Corrected total energy
-73.5824
eV
Raw total energy
-73.5824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
7.9286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8181_spg14

Decomposition

K(SbPt)2 KPt2

Computed at

2023-07-12 04:37:14.827679

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: agm005702463).

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 agm005702463
data_agm005702463
_cell_length_a     6.63701
_cell_length_b     6.75529
_cell_length_c     8.65128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.01286
_cell_volume       387.82222
_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 0.88771 0.23514 0.52614 1.00000
  K2 K 0.61229 0.26486 0.02614 1.00000
  K3 K 0.11229 0.76486 0.47386 1.00000
  K4 K 0.38771 0.73514 0.97386 1.00000
  Sb1 Sb 0.66453 0.88436 0.28341 1.00000
  Sb2 Sb 0.83547 0.61564 0.78341 1.00000
  Sb3 Sb 0.33547 0.11564 0.71659 1.00000
  Sb4 Sb 0.16453 0.38436 0.21659 1.00000
  Pt1 Pt 0.98976 0.04869 0.15583 1.00000
  Pt2 Pt 0.51024 0.45131 0.65583 1.00000
  Pt3 Pt 0.01024 0.95131 0.84417 1.00000
  Pt4 Pt 0.48976 0.54869 0.34417 1.00000
  Pt5 Pt 0.42171 0.16776 0.41799 1.00000
  Pt6 Pt 0.07829 0.33224 0.91799 1.00000
  Pt7 Pt 0.57829 0.83224 0.58201 1.00000
  Pt8 Pt 0.92171 0.66776 0.08201 1.00000
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