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KNa7In2

Alexandria ALEX

Alex-ID: agm003508709 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
KNa7In2
Alex-ID
agm003508709
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
406.78
ų
Cell a
4.9377
Å
Cell b
9.1660
Å
Cell c
9.1660
Å
α angle
101.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa7In2
K
1.00 · 10.0%
Na
7.00 · 70.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
0.0887
eV/atom
Corrected total energy
-14.9873
eV
Raw total energy
-14.9873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.8996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_232_spg65

Decomposition

Na2In KNa2 Na

Computed at

2022-03-13 06:00:06.620019

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: agm003508709).

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 agm003508709
data_agm003508709
_cell_length_a     4.93769
_cell_length_b     9.16598
_cell_length_c     9.16602
_cell_angle_alpha  101.31563
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.77858
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.66004 0.33995 1.00000
  Na2 Na 0.00000 0.33996 0.66005 1.00000
  Na3 Na 0.50000 0.12371 0.39474 1.00000
  Na4 Na 0.50000 0.87629 0.60526 1.00000
  Na5 Na 0.50000 0.39474 0.12371 1.00000
  Na6 Na 0.50000 0.60526 0.87629 1.00000
  Na7 Na 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.78904 0.21096 1.00000
  In2 In 0.50000 0.21096 0.78904 1.00000
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