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KNa3In

Alexandria ALEX

Alex-ID: agm005751849 · Space group: P1 (#1)

Basic Information

Formula
KNa3In
Alex-ID
agm005751849
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.94
ų
Cell a
7.0267
Å
Cell b
7.6172
Å
Cell c
8.9404
Å
α angle
64.11
°
β angle
67.75
°
γ angle
89.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa3In
K
2.00 · 20.0%
Na
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
0.0100
eV/atom
Corrected total energy
-15.5575
eV
Raw total energy
-15.5575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1273
eV
DOS at Fermi level
5.1972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1107_spg8

Decomposition

Na2In K KNa2

Computed at

2023-07-04 19:32:11.384253

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: agm005751849).

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 agm005751849
data_agm005751849
_cell_length_a     7.02670
_cell_length_b     7.61720
_cell_length_c     8.94036
_cell_angle_alpha  64.11377
_cell_angle_beta   67.74983
_cell_angle_gamma  89.74720
_cell_volume       390.94219
_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 0.26809 0.63016 0.20841 1.00000
  K2 K 0.39620 0.92046 0.61685 1.00000
  Na1 Na 0.79871 0.90261 0.12761 1.00000
  Na2 Na 0.89315 0.15871 0.63978 1.00000
  Na3 Na 0.79830 0.43915 0.12110 1.00000
  Na4 Na 0.89543 0.66260 0.63482 1.00000
  Na5 Na 0.53744 0.26698 0.92941 1.00000
  Na6 Na 0.08731 0.10880 0.25614 1.00000
  In1 In 0.57277 0.47594 0.50280 1.00000
  In2 In 0.14748 0.31966 0.81643 1.00000
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