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K4In3Sb4

Alexandria ALEX

Alex-ID: agm009881985 · Space group: P-1 (#2)

Basic Information

Formula
K4In3Sb4
Alex-ID
agm009881985
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
445.83
ų
Cell a
4.6200
Å
Cell b
5.5539
Å
Cell c
17.7413
Å
α angle
98.91
°
β angle
97.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4In3Sb4
K
4.00 · 36.4%
In
3.00 · 27.3%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-32.0049
eV
Raw total energy
-32.0048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5554
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_454_spg6

Decomposition

KInSb K3InSb2 K2In2Sb3

Computed at

2024-04-18 04:44:07.594256

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: agm009881985).

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 agm009881985
data_agm009881985
_cell_length_a     4.62003
_cell_length_b     5.55389
_cell_length_c     17.74133
_cell_angle_alpha  98.90697
_cell_angle_beta   97.47024
_cell_angle_gamma  90.00202
_cell_volume       445.82596
_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 0.58364 0.59954 0.66896 1.00000
  K2 K 0.79011 0.28709 0.07863 1.00000
  K3 K 0.20989 0.71291 0.92137 1.00000
  K4 K 0.41636 0.40046 0.33104 1.00000
  In1 In 0.13415 0.14318 0.77119 1.00000
  In2 In 0.86585 0.85682 0.22881 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.05419 0.07581 0.60913 1.00000
  Sb2 Sb 0.94581 0.92419 0.39087 1.00000
  Sb3 Sb 0.31768 0.81512 0.13257 1.00000
  Sb4 Sb 0.68232 0.18488 0.86743 1.00000
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