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K2Na4In

Alexandria ALEX

Alex-ID: agm095989214 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
K2Na4In
Alex-ID
agm095989214
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
371.12
ų
Cell a
5.7240
Å
Cell b
6.7093
Å
Cell c
9.6634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Na4In
K
2.00 · 28.6%
Na
4.00 · 57.1%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
0.0940
eV/atom
Corrected total energy
-9.5918
eV
Raw total energy
-9.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Na2In K KNa2

Computed at

2025-04-10 22:34:12

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: agm095989214).

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 agm095989214
data_agm095989214
_cell_length_a     5.72402
_cell_length_b     6.70935
_cell_length_c     9.66343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.11852
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.50000 0.16466 1.00000
  Na2 Na 0.50000 0.50000 0.66822 1.00000
  Na3 Na 0.50000 0.50000 0.33178 1.00000
  Na4 Na 0.00000 0.50000 0.83534 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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