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K3As

Alexandria ALEX

Alex-ID: agm071242691 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K3As
Alex-ID
agm071242691
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,609.35
ų
Cell a
11.7188
Å
Cell b
11.7188
Å
Cell c
11.7188
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3As
K
24.00 · 75.0%
As
8.00 · 25.0%

Energy & Stability

Energy above hull
0.2643
eV/atom
Formation energy
-0.0653
eV/atom
Corrected total energy
-65.7382
eV
Raw total energy
-65.7382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
14.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5130_spg212

Decomposition

K3As

Computed at

2024-08-17 10:17:46.798098

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: agm071242691).

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 agm071242691
data_agm071242691
_cell_length_a     11.71880
_cell_length_b     11.71880
_cell_length_c     11.71880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1609.34605
_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 0.77823 0.13510 0.03725 1.00000
  K2 K 0.72177 0.86490 0.53725 1.00000
  K3 K 0.22177 0.63510 0.46275 1.00000
  K4 K 0.27823 0.36490 0.96275 1.00000
  K5 K 0.03725 0.77823 0.13510 1.00000
  K6 K 0.53725 0.72177 0.86490 1.00000
  K7 K 0.46275 0.22177 0.63510 1.00000
  K8 K 0.96275 0.27823 0.36490 1.00000
  K9 K 0.13510 0.03725 0.77823 1.00000
  K10 K 0.86490 0.53725 0.72177 1.00000
  K11 K 0.63510 0.46275 0.22177 1.00000
  K12 K 0.36490 0.96275 0.27823 1.00000
  K13 K 0.38510 0.52823 0.71275 1.00000
  K14 K 0.11490 0.47177 0.21275 1.00000
  K15 K 0.88510 0.97177 0.28725 1.00000
  K16 K 0.61490 0.02823 0.78725 1.00000
  K17 K 0.02823 0.78725 0.61490 1.00000
  K18 K 0.97177 0.28725 0.88510 1.00000
  K19 K 0.47177 0.21275 0.11490 1.00000
  K20 K 0.52823 0.71275 0.38510 1.00000
  K21 K 0.28725 0.88510 0.97177 1.00000
  K22 K 0.78725 0.61490 0.02823 1.00000
  K23 K 0.71275 0.38510 0.52823 1.00000
  K24 K 0.21275 0.11490 0.47177 1.00000
  As1 As 0.06163 0.06163 0.06163 1.00000
  As2 As 0.43837 0.93837 0.56163 1.00000
  As3 As 0.93837 0.56163 0.43837 1.00000
  As4 As 0.56163 0.43837 0.93837 1.00000
  As5 As 0.31163 0.81163 0.68837 1.00000
  As6 As 0.18837 0.18837 0.18837 1.00000
  As7 As 0.81163 0.68837 0.31163 1.00000
  As8 As 0.68837 0.31163 0.81163 1.00000
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