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K3AsO4

Alexandria ALEX

Alex-ID: agm006033136 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
K3AsO4
Alex-ID
agm006033136
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
596.84
ų
Cell a
7.8837
Å
Cell b
8.8183
Å
Cell c
8.5852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AsO4
K
12.00 · 37.5%
As
4.00 · 12.5%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0514
eV/atom
Corrected total energy
-176.7992
eV
Raw total energy
-165.5625
eV

Electronic Structure

Indirect band gap
3.4486
eV
Direct band gap
3.4486
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

AB3C4_1341_spg62

Decomposition

K3AsO4

Computed at

2023-10-02 11:37:25.682952

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: agm006033136).

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 agm006033136
data_agm006033136
_cell_length_a     7.88366
_cell_length_b     8.81826
_cell_length_c     8.58521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       596.84499
_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 0.32375 0.50550 0.75000 1.00000
  K2 K 0.82375 0.99450 0.75000 1.00000
  K3 K 0.67625 0.49450 0.25000 1.00000
  K4 K 0.17625 0.00550 0.25000 1.00000
  K5 K 0.46240 0.77285 0.02070 1.00000
  K6 K 0.96240 0.72715 0.47930 1.00000
  K7 K 0.53760 0.22715 0.52070 1.00000
  K8 K 0.03760 0.27285 0.97930 1.00000
  K9 K 0.53760 0.22715 0.97930 1.00000
  K10 K 0.03760 0.27285 0.52070 1.00000
  K11 K 0.46240 0.77285 0.47930 1.00000
  K12 K 0.96240 0.72715 0.02070 1.00000
  As1 As 0.27927 0.01362 0.75000 1.00000
  As2 As 0.77927 0.48638 0.75000 1.00000
  As3 As 0.72073 0.98638 0.25000 1.00000
  As4 As 0.22073 0.51362 0.25000 1.00000
  O1 O 0.17557 0.95391 0.58351 1.00000
  O2 O 0.67557 0.54609 0.91649 1.00000
  O3 O 0.82443 0.04609 0.08351 1.00000
  O4 O 0.32443 0.45391 0.41649 1.00000
  O5 O 0.82443 0.04609 0.41649 1.00000
  O6 O 0.32443 0.45391 0.08351 1.00000
  O7 O 0.17557 0.95391 0.91649 1.00000
  O8 O 0.67557 0.54609 0.58351 1.00000
  O9 O 0.28438 0.21070 0.75000 1.00000
  O10 O 0.78438 0.28930 0.75000 1.00000
  O11 O 0.71562 0.78930 0.25000 1.00000
  O12 O 0.21562 0.71070 0.25000 1.00000
  O13 O 0.48619 0.94668 0.75000 1.00000
  O14 O 0.98619 0.55332 0.75000 1.00000
  O15 O 0.51381 0.05332 0.25000 1.00000
  O16 O 0.01381 0.44668 0.25000 1.00000
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