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KNa2AsO4

Alexandria ALEX

Alex-ID: agm013450396 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
KNa2AsO4
Alex-ID
agm013450396
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
126.42
ų
Cell a
5.5700
Å
Cell b
5.5700
Å
Cell c
5.5700
Å
α angle
117.49
°
β angle
117.49
°
γ angle
94.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2AsO4
K
1.00 · 12.5%
Na
2.00 · 25.0%
As
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0643
eV/atom
Corrected total energy
-44.7460
eV
Raw total energy
-41.9369
eV

Electronic Structure

Indirect band gap
3.4748
eV
Direct band gap
3.6627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

KNa2AsO4

Computed at

2024-11-13 01:01:16.948546

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: agm013450396).

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 agm013450396
data_agm013450396
_cell_length_a     5.57002
_cell_length_b     5.57002
_cell_length_c     5.57002
_cell_angle_alpha  117.49459
_cell_angle_beta   117.49459
_cell_angle_gamma  94.39720
_cell_volume       126.42040
_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 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  O1 O 0.19608 0.19608 0.65006 1.00000
  O2 O 0.80392 0.45398 0.00000 1.00000
  O3 O 0.45398 0.80392 0.00000 1.00000
  O4 O 0.54602 0.54602 0.34994 1.00000
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