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KNa7In5

Alexandria ALEX

Alex-ID: agm003679995 · Space group: Imm2 (#44)

Basic Information

Formula
KNa7In5
Alex-ID
agm003679995
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
406.18
ų
Cell a
6.5252
Å
Cell b
8.5402
Å
Cell c
8.5402
Å
α angle
79.79
°
β angle
67.54
°
γ angle
67.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa7In5
K
1.00 · 7.7%
Na
7.00 · 53.8%
In
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-25.2646
eV
Raw total energy
-25.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

NaIn Na2In K8In11

Computed at

2022-04-10 07:19:18.871311

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: agm003679995).

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 agm003679995
data_agm003679995
_cell_length_a     6.52518
_cell_length_b     8.54016
_cell_length_c     8.54016
_cell_angle_alpha  79.78839
_cell_angle_beta   67.54056
_cell_angle_gamma  67.54056
_cell_volume       406.17888
_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 0.01620 0.98380 0.98380 1.00000
  Na1 Na 0.67288 0.32712 0.32712 1.00000
  Na2 Na 0.34757 0.65243 0.65243 1.00000
  Na3 Na 0.99219 0.34893 0.66669 1.00000
  Na4 Na 0.99219 0.66669 0.34893 1.00000
  Na5 Na 0.26887 0.23113 0.23113 1.00000
  Na6 Na 0.50010 0.79147 0.20832 1.00000
  Na7 Na 0.50010 0.20832 0.79147 1.00000
  In1 In 0.48803 0.99637 0.51383 1.00000
  In2 In 0.00177 0.99637 0.51383 1.00000
  In3 In 0.48803 0.51383 0.99637 1.00000
  In4 In 0.00177 0.51383 0.99637 1.00000
  In5 In 0.73030 0.76970 0.76970 1.00000
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