In(IO4)3

Alexandria ALEX

Alex-ID: agm005240149 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

In(IO4)3

Alex-ID

agm005240149

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

520.59

Å³

Cell a

7.1903

Cell b

7.2798

Cell c

10.4425

α angle

87.26

β angle

106.14

γ angle

97.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In(IO4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0294

eV/atom

Formation energy

-0.8497

eV/atom

Corrected total energy

-161.0269

Raw total energy

-144.1720

Electronic Structure

Indirect band gap

0.8534

Direct band gap

0.8735

DOS at Fermi level

-0.2967

Total magnetisation

4.0066

μB

Additional Information

Prototype ID

AB3C12_38_spg2

Decomposition

InI3O11 O2

Computed at

2022-12-13 05:25:39.708773

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: agm005240149).

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 agm005240149
data_agm005240149
_cell_length_a     7.19033
_cell_length_b     7.27980
_cell_length_c     10.44254
_cell_angle_alpha  87.26067
_cell_angle_beta   106.14098
_cell_angle_gamma  97.44764
_cell_volume       520.58957
_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
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  I1 I 0.15636 0.10521 0.67595 1.00000
  I2 I 0.84364 0.89479 0.32405 1.00000
  I3 I 0.01108 0.73982 0.99439 1.00000
  I4 I 0.98892 0.26018 0.00561 1.00000
  I5 I 0.32949 0.58243 0.80553 1.00000
  I6 I 0.67051 0.41757 0.19447 1.00000
  O1 O 0.39868 0.11586 0.79803 1.00000
  O2 O 0.60132 0.88414 0.20197 1.00000
  O3 O 0.21652 0.00429 0.53313 1.00000
  O4 O 0.78348 0.99571 0.46687 1.00000
  O5 O 0.17743 0.34655 0.62252 1.00000
  O6 O 0.82257 0.65345 0.37748 1.00000
  O7 O 0.19738 0.94978 0.01622 1.00000
  O8 O 0.80262 0.05022 0.98378 1.00000
  O9 O 0.96739 0.73321 0.15820 1.00000
  O10 O 0.03261 0.26679 0.84180 1.00000
  O11 O 0.19198 0.57030 0.02607 1.00000
  O12 O 0.80802 0.42970 0.97393 1.00000
  O13 O 0.47553 0.63730 0.65436 1.00000
  O14 O 0.52447 0.36270 0.34564 1.00000
  O15 O 0.52306 0.73448 0.92284 1.00000
  O16 O 0.47694 0.26552 0.07716 1.00000
  O17 O 0.13649 0.73106 0.75509 1.00000
  O18 O 0.86351 0.26894 0.24491 1.00000
  O19 O 0.59145 0.80569 0.66312 1.00000
  O20 O 0.40855 0.19431 0.33688 1.00000
  O21 O 0.66301 0.26448 0.63711 1.00000
  O22 O 0.33699 0.73552 0.36289 1.00000
  O23 O 0.26304 0.59426 0.41080 1.00000
  O24 O 0.73696 0.40574 0.58920 1.00000

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