K2(AsO3)3

Alexandria ALEX

Alex-ID: agm005607097 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

K2(AsO3)3

Alex-ID

agm005607097

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

499.29

Å³

Cell a

8.5018

Cell b

8.6292

Cell c

8.6292

α angle

117.78

β angle

103.54

γ angle

103.54

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2(AsO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1870

eV/atom

Formation energy

-1.6203

eV/atom

Corrected total energy

-166.9217

Raw total energy

-154.2804

Electronic Structure

Indirect band gap

0.2571

Direct band gap

0.2571

DOS at Fermi level

4.7563

Total magnetisation

2.0490

μB

Additional Information

Prototype ID

A2B3C9_29_spg12

Decomposition

K7As11O31 KAsO3 KO12

Computed at

2023-06-16 14:21:40.578736

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: agm005607097).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005607097
data_agm005607097
_cell_length_a     8.50184
_cell_length_b     8.62923
_cell_length_c     8.62923
_cell_angle_alpha  117.77653
_cell_angle_beta   103.54436
_cell_angle_gamma  103.54434
_cell_volume       499.29028
_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 0.18891 0.56019 0.24417 1.00000
  K2 K 0.81109 0.75583 0.43981 1.00000
  K3 K 0.81109 0.43981 0.75583 1.00000
  K4 K 0.18891 0.24417 0.56019 1.00000
  As1 As 0.37019 0.18006 0.18006 1.00000
  As2 As 0.62981 0.81994 0.81994 1.00000
  As3 As 0.68607 0.05076 0.27518 1.00000
  As4 As 0.31393 0.72482 0.94924 1.00000
  As5 As 0.31393 0.94924 0.72482 1.00000
  As6 As 0.68607 0.27518 0.05076 1.00000
  O1 O 0.50000 0.17709 0.82291 1.00000
  O2 O 0.16801 0.52633 0.90348 1.00000
  O3 O 0.16801 0.90348 0.52633 1.00000
  O4 O 0.83199 0.47367 0.09652 1.00000
  O5 O 0.73270 0.70066 0.70066 1.00000
  O6 O 0.26730 0.29934 0.29934 1.00000
  O7 O 0.54578 0.35556 0.18007 1.00000
  O8 O 0.45422 0.81993 0.64444 1.00000
  O9 O 0.45422 0.64444 0.81993 1.00000
  O10 O 0.54578 0.18007 0.35556 1.00000
  O11 O 0.20769 0.74823 0.74823 1.00000
  O12 O 0.74751 0.90630 0.07664 1.00000
  O13 O 0.74751 0.07664 0.90630 1.00000
  O14 O 0.25249 0.09370 0.92336 1.00000
  O15 O 0.25249 0.92336 0.09370 1.00000
  O16 O 0.50000 0.82291 0.17709 1.00000
  O17 O 0.79231 0.25177 0.25177 1.00000
  O18 O 0.83199 0.09652 0.47367 1.00000

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