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K3Sb4Pt7

Alexandria ALEX

Alex-ID: agm005695500 · Space group: C2/m (#12)

Basic Information

Formula
K3Sb4Pt7
Alex-ID
agm005695500
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.06
ų
Cell a
4.4905
Å
Cell b
9.2121
Å
Cell c
8.9035
Å
α angle
79.84
°
β angle
75.39
°
γ angle
75.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sb4Pt7
K
3.00 · 21.4%
Sb
4.00 · 28.6%
Pt
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.3351
eV/atom
Corrected total energy
-67.1041
eV
Raw total energy
-67.1041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_33_spg12

Decomposition

K(SbPt)2 Sb2Pt3 KPt2

Computed at

2023-06-29 16:39:29.496455

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: agm005695500).

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 agm005695500
data_agm005695500
_cell_length_a     4.49048
_cell_length_b     9.21208
_cell_length_c     8.90350
_cell_angle_alpha  79.84336
_cell_angle_beta   75.39374
_cell_angle_gamma  75.89333
_cell_volume       343.05808
_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 0.27731 0.21609 0.22929 1.00000
  K2 K 0.72269 0.78391 0.77071 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.66493 0.52748 0.14266 1.00000
  Sb2 Sb 0.33507 0.47252 0.85734 1.00000
  Sb3 Sb 0.90182 0.88565 0.31070 1.00000
  Sb4 Sb 0.09818 0.11435 0.68930 1.00000
  Pt1 Pt 0.30831 0.91555 0.46784 1.00000
  Pt2 Pt 0.48988 0.15089 0.86935 1.00000
  Pt3 Pt 0.87147 0.32640 0.93065 1.00000
  Pt4 Pt 0.69169 0.08445 0.53216 1.00000
  Pt5 Pt 0.12853 0.67360 0.06935 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.51012 0.84911 0.13065 1.00000
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