K3In2(AsO4)3

Alexandria ALEX

Alex-ID: agm020016017 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

K3In2(AsO4)3

Alex-ID

agm020016017

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

1,253.81

Å³

Cell a

10.8454

Cell b

10.8454

Cell c

10.7618

α angle

85.37

β angle

85.37

γ angle

85.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3In2(AsO4)3

12.00 · 15.0%

8.00 · 10.0%

12.00 · 15.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9834

eV/atom

Corrected total energy

-487.9561

Raw total energy

-454.2461

Electronic Structure

Indirect band gap

2.2815

Direct band gap

2.3160

DOS at Fermi level

0.0000

Total magnetisation

0.6651

μB

Additional Information

Prototype ID

A2B3C3D12_36_spg5

Decomposition

K3In2(AsO4)3

Computed at

2024-09-14 14:58:26.831633

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: agm020016017).

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 agm020016017
data_agm020016017
_cell_length_a     10.84538
_cell_length_b     10.84538
_cell_length_c     10.76177
_cell_angle_alpha  85.37187
_cell_angle_beta   85.37187
_cell_angle_gamma  85.21580
_cell_volume       1253.81064
_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 0.84559 0.54619 0.52229 1.00000
  K2 K 0.31267 0.29400 0.82461 1.00000
  K3 K 0.00182 0.49428 0.22509 1.00000
  K4 K 0.45381 0.15441 0.47771 1.00000
  K5 K 0.50572 0.99818 0.77492 1.00000
  K6 K 0.70600 0.68733 0.17539 1.00000
  K7 K 0.28256 0.35331 0.28456 1.00000
  K8 K 0.78102 0.03904 0.59728 1.00000
  K9 K 0.22762 0.94993 0.90878 1.00000
  K10 K 0.05007 0.77238 0.09122 1.00000
  K11 K 0.96096 0.21898 0.40272 1.00000
  K12 K 0.64669 0.71744 0.71544 1.00000
  In1 In 0.47551 0.52449 0.50000 1.00000
  In2 In 0.02427 0.74562 0.72554 1.00000
  In3 In 0.97562 0.24854 0.77464 1.00000
  In4 In 0.52599 0.47401 0.00000 1.00000
  In5 In 0.75211 0.24789 0.00000 1.00000
  In6 In 0.25438 0.97573 0.27446 1.00000
  In7 In 0.25036 0.74964 0.50000 1.00000
  In8 In 0.75146 0.02438 0.22536 1.00000
  As1 As 0.67182 0.34246 0.29670 1.00000
  As2 As 0.54709 0.84319 0.42590 1.00000
  As3 As 0.33762 0.66108 0.20126 1.00000
  As4 As 0.15681 0.45291 0.57410 1.00000
  As5 As 0.16984 0.04412 0.59583 1.00000
  As6 As 0.45719 0.15627 0.08701 1.00000
  As7 As 0.95588 0.83016 0.40417 1.00000
  As8 As 0.33892 0.66238 0.79874 1.00000
  As9 As 0.83611 0.95022 0.90824 1.00000
  As10 As 0.65754 0.32818 0.70330 1.00000
  As11 As 0.84373 0.54281 0.91299 1.00000
  As12 As 0.04978 0.16389 0.09176 1.00000
  O1 O 0.98203 0.88314 0.86103 1.00000
  O2 O 0.31299 0.81853 0.16450 1.00000
  O3 O 0.72761 0.90225 0.82497 1.00000
  O4 O 0.12293 0.61544 0.58338 1.00000
  O5 O 0.16313 0.88160 0.62881 1.00000
  O6 O 0.28195 0.08949 0.67744 1.00000
  O7 O 0.58715 0.91781 0.54619 1.00000
  O8 O 0.31577 0.41432 0.55703 1.00000
  O9 O 0.34094 0.62459 0.36564 1.00000
  O10 O 0.83749 0.11357 0.87196 1.00000
  O11 O 0.11840 0.83687 0.37119 1.00000
  O12 O 0.88691 0.97630 0.36154 1.00000
  O13 O 0.38998 0.11070 0.23355 1.00000
  O14 O 0.37541 0.65906 0.63436 1.00000
  O15 O 0.61104 0.47314 0.63454 1.00000
  O16 O 0.58292 0.21175 0.65803 1.00000
  O17 O 0.19273 0.08267 0.43617 1.00000
  O18 O 0.91051 0.71805 0.32256 1.00000
  O19 O 0.88074 0.38035 0.91405 1.00000
  O20 O 0.81651 0.30959 0.66521 1.00000
  O21 O 0.41682 0.77790 0.84299 1.00000
  O22 O 0.90912 0.60197 0.02833 1.00000
  O23 O 0.09775 0.27239 0.17503 1.00000
  O24 O 0.91733 0.80727 0.56383 1.00000
  O25 O 0.39268 0.51932 0.86351 1.00000
  O26 O 0.88930 0.61002 0.76645 1.00000
  O27 O 0.48068 0.60732 0.13649 1.00000
  O28 O 0.11686 0.01797 0.13897 1.00000
  O29 O 0.42497 0.31594 0.07101 1.00000
  O30 O 0.18147 0.68701 0.83550 1.00000
  O31 O 0.62307 0.33218 0.86692 1.00000
  O32 O 0.69041 0.18349 0.33479 1.00000
  O33 O 0.66782 0.37693 0.13308 1.00000
  O34 O 0.88643 0.16251 0.12804 1.00000
  O35 O 0.08484 0.18028 0.93159 1.00000
  O36 O 0.81972 0.91516 0.06841 1.00000
  O37 O 0.22210 0.58318 0.15701 1.00000
  O38 O 0.58568 0.68423 0.44297 1.00000
  O39 O 0.10509 0.38340 0.71642 1.00000
  O40 O 0.08219 0.41285 0.45381 1.00000
  O41 O 0.02370 0.11309 0.63846 1.00000
  O42 O 0.61660 0.89491 0.28358 1.00000
  O43 O 0.78825 0.41708 0.34197 1.00000
  O44 O 0.61965 0.11926 0.08595 1.00000
  O45 O 0.39803 0.09088 0.97167 1.00000
  O46 O 0.68406 0.57503 0.92899 1.00000
  O47 O 0.38456 0.87707 0.41662 1.00000
  O48 O 0.52686 0.38896 0.36546 1.00000

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