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NbInO4

Alexandria ALEX

Alex-ID: agm002173544 · Space group: C2/m (#12)

Basic Information

Formula
NbInO4
Alex-ID
agm002173544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.68
ų
Cell a
3.9350
Å
Cell b
7.0087
Å
Cell c
7.0767
Å
α angle
106.74
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbInO4
Nb
2.00 · 16.7%
O
8.00 · 66.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-2.6190
eV/atom
Corrected total energy
-96.7721
eV
Raw total energy
-91.1538
eV

Electronic Structure

Indirect band gap
3.3495
eV
Direct band gap
3.5960
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

NbInO4

Computed at

2018-06-15 18:28:08

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: agm002173544).

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 agm002173544
data_agm002173544
_cell_length_a     3.93501
_cell_length_b     7.00872
_cell_length_c     7.07668
_cell_angle_alpha  106.74473
_cell_angle_beta   90.00073
_cell_angle_gamma  106.30191
_cell_volume       178.68499
_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
  Nb1 Nb 0.09646 0.19672 0.21940 1.00000
  Nb2 Nb 0.89973 0.80327 0.78059 1.00000
  O1 O 0.86848 0.74085 0.51090 1.00000
  O2 O 0.12767 0.25917 0.48910 1.00000
  O3 O 0.94790 0.89959 0.13045 1.00000
  O4 O 0.04829 0.10041 0.86955 1.00000
  O5 O 0.24471 0.49322 0.14733 1.00000
  O6 O 0.75149 0.50678 0.85267 1.00000
  O7 O 0.37000 0.74382 0.80251 1.00000
  O8 O 0.62618 0.25617 0.19749 1.00000
  In1 In 0.19194 0.38766 0.79930 1.00000
  In2 In 0.80426 0.61234 0.20070 1.00000
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