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KNa5Sb2

Alexandria ALEX

Alex-ID: agm003476552 · Space group: Immm (#71)

Basic Information

Formula
KNa5Sb2
Alex-ID
agm003476552
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.12
ų
Cell a
5.2458
Å
Cell b
8.0126
Å
Cell c
8.0126
Å
α angle
73.84
°
β angle
70.89
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa5Sb2
K
1.00 · 12.5%
Na
5.00 · 62.5%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0557
eV/atom
Formation energy
-0.3795
eV/atom
Corrected total energy
-18.9779
eV
Raw total energy
-18.9779
eV

Electronic Structure

Indirect band gap
0.0455
eV
Direct band gap
0.0455
eV
DOS at Fermi level
1.5207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_54_spg71

Decomposition

K2NaSb Na3Sb

Computed at

2022-02-21 05:16:06.064991

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: agm003476552).

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 agm003476552
data_agm003476552
_cell_length_a     5.24576
_cell_length_b     8.01256
_cell_length_c     8.01256
_cell_angle_alpha  73.84373
_cell_angle_beta   70.89222
_cell_angle_gamma  70.89222
_cell_volume       295.12181
_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 0.50000 0.50000 1.00000
  Na2 Na 0.69566 0.47886 0.12983 1.00000
  Na3 Na 0.30434 0.52114 0.87017 1.00000
  Na4 Na 0.30434 0.87017 0.52114 1.00000
  Na5 Na 0.69566 0.12983 0.47886 1.00000
  Sb1 Sb 0.74019 0.75981 0.75981 1.00000
  Sb2 Sb 0.25981 0.24019 0.24019 1.00000
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