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K3(NaAs)4

Alexandria ALEX

Alex-ID: agm003381663 · Space group: Immm (#71)

Basic Information

Formula
K3(NaAs)4
Alex-ID
agm003381663
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
329.38
ų
Cell a
5.0843
Å
Cell b
7.7099
Å
Cell c
9.5879
Å
α angle
113.71
°
β angle
105.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(NaAs)4
K
3.00 · 27.3%
Na
4.00 · 36.4%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-0.3378
eV/atom
Corrected total energy
-30.8968
eV
Raw total energy
-30.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.5204
Total magnetisation
1.2779
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

K5As4 Na3As KAs

Computed at

2022-02-09 04:44:19.569081

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: agm003381663).

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 agm003381663
data_agm003381663
_cell_length_a     5.08429
_cell_length_b     7.70995
_cell_length_c     9.58792
_cell_angle_alpha  113.70739
_cell_angle_beta   105.37529
_cell_angle_gamma  90.00000
_cell_volume       329.38123
_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 0.13033 0.13033 0.26066 1.00000
  K2 K 0.86967 0.86967 0.73934 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.32259 0.11595 0.64519 1.00000
  Na2 Na 0.67741 0.47076 0.35481 1.00000
  Na3 Na 0.67741 0.88405 0.35481 1.00000
  Na4 Na 0.32259 0.52924 0.64519 1.00000
  As1 As 0.20335 0.70335 0.40669 1.00000
  As2 As 0.79665 0.29665 0.59331 1.00000
  As3 As 0.50000 0.84949 1.00000 1.00000
  As4 As 0.50000 0.15051 0.00000 1.00000
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