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K9NaIn2

Alexandria ALEX

Alex-ID: agm101436342 · Space group: P6/mmm (#191)

Basic Information

Formula
K9NaIn2
Alex-ID
agm101436342
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
716.62
ų
Cell a
12.8840
Å
Cell b
12.8840
Å
Cell c
4.9698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9NaIn2
K
9.00 · 75.0%
Na
1.00 · 8.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
0.0612
eV/atom
Corrected total energy
-16.0432
eV
Raw total energy
-16.0432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.6007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

Na2In K8In11 K

Computed at

2025-05-20 08:46:47

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: agm101436342).

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 agm101436342
data_agm101436342
_cell_length_a     12.88403
_cell_length_b     12.88403
_cell_length_c     4.96975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69619
_cell_volume       716.62239
_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 0.20204 0.79796 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.20499 0.40942 0.50000 1.00000
  K5 K 0.79796 0.20204 0.50000 1.00000
  K6 K 0.40942 0.20499 0.50000 1.00000
  K7 K 0.79501 0.59058 0.50000 1.00000
  K8 K 0.50000 0.00000 0.00000 1.00000
  K9 K 0.59058 0.79501 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  In1 In 0.33239 0.66761 0.00000 1.00000
  In2 In 0.66761 0.33239 0.00000 1.00000
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