In(NO3)3

Alexandria ALEX

Alex-ID: agm005998731 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

In(NO3)3

Alex-ID

agm005998731

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

404.23

Å³

Cell a

7.6432

Cell b

8.1346

Cell c

8.5665

α angle

64.59

β angle

63.51

γ angle

61.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

In(NO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0623

eV/atom

Corrected total energy

-170.1218

Raw total energy

-157.4805

Electronic Structure

Indirect band gap

3.1344

Direct band gap

3.1689

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_369_spg9

Decomposition

In(NO3)3

Computed at

2023-08-10 09:58:29.295568

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: agm005998731).

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 agm005998731
data_agm005998731
_cell_length_a     7.64318
_cell_length_b     8.13462
_cell_length_c     8.56651
_cell_angle_alpha  64.58807
_cell_angle_beta   63.50581
_cell_angle_gamma  61.97918
_cell_volume       404.23001
_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 0.95084 0.50382 0.04263 1.00000
  In2 In 0.50270 0.00382 0.54263 1.00000
  N1 N 0.72089 0.61603 0.75116 1.00000
  N2 N 0.91193 0.11603 0.25116 1.00000
  N3 N 0.17547 0.80321 0.80124 1.00000
  N4 N 0.22008 0.30321 0.30124 1.00000
  N5 N 0.33646 0.26642 0.73603 1.00000
  N6 N 0.66110 0.76642 0.23602 1.00000
  O1 O 0.38707 0.26545 0.33417 1.00000
  O2 O 0.01330 0.76545 0.83417 1.00000
  O3 O 0.26363 0.39603 0.81330 1.00000
  O4 O 0.52704 0.89603 0.31330 1.00000
  O5 O 0.24943 0.88750 0.63318 1.00000
  O6 O 0.22989 0.38750 0.13318 1.00000
  O7 O 0.84009 0.67173 0.25787 1.00000
  O8 O 0.23031 0.17173 0.75787 1.00000
  O9 O 0.83267 0.98462 0.36147 1.00000
  O10 O 0.82123 0.48462 0.86147 1.00000
  O11 O 0.67796 0.79624 0.73661 1.00000
  O12 O 0.78919 0.29624 0.23661 1.00000
  O13 O 0.61910 0.72857 0.12916 1.00000
  O14 O 0.52317 0.22857 0.62916 1.00000
  O15 O 0.66700 0.57404 0.66196 1.00000
  O16 O 0.09700 0.07404 0.16197 1.00000
  O17 O 0.24928 0.76383 0.91905 1.00000
  O18 O 0.06784 0.26384 0.41905 1.00000

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