Navigation

HEAS Data Platform · Materials Science Database

K3In(AsO4)2

Alexandria ALEX

Alex-ID: agm011653285 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3In(AsO4)2
Alex-ID
agm011653285
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.94
ų
Cell a
5.5943
Å
Cell b
5.5943
Å
Cell c
8.0999
Å
α angle
89.73
°
β angle
89.73
°
γ angle
62.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3In(AsO4)2
K
3.00 · 21.4%
In
1.00 · 7.1%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.0153
eV/atom
Corrected total energy
-83.2551
eV
Raw total energy
-77.6368
eV

Electronic Structure

Indirect band gap
2.4644
eV
Direct band gap
2.6936
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_193_spg164

Decomposition

K4As2O7 K3In2(AsO4)3 In2O3

Computed at

2024-11-08 13:52:31.911478

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: agm011653285).

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 agm011653285
data_agm011653285
_cell_length_a     5.59433
_cell_length_b     5.59433
_cell_length_c     8.09989
_cell_angle_alpha  89.73289
_cell_angle_beta   89.73289
_cell_angle_gamma  62.54318
_cell_volume       224.94056
_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 0.69275 0.69275 0.28196 1.00000
  K2 K 0.30725 0.30725 0.71804 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  As1 As 0.34562 0.34562 0.20209 1.00000
  As2 As 0.65438 0.65438 0.79791 1.00000
  O1 O 0.22636 0.22636 0.04460 1.00000
  O2 O 0.77364 0.77364 0.95540 1.00000
  O3 O 0.26678 0.26678 0.39032 1.00000
  O4 O 0.73322 0.73322 0.60968 1.00000
  O5 O 0.69641 0.21302 0.19384 1.00000
  O6 O 0.78698 0.30359 0.80616 1.00000
  O7 O 0.30359 0.78698 0.80616 1.00000
  O8 O 0.21302 0.69641 0.19384 1.00000
Get direct link