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TaIn3O4

Alexandria ALEX

Alex-ID: agm002298080 · Space group: Imm2 (#44)

Basic Information

Formula
TaIn3O4
Alex-ID
agm002298080
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
170.04
ų
Cell a
6.1735
Å
Cell b
6.1238
Å
Cell c
6.1239
Å
α angle
67.40
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaIn3O4
In
3.00 · 37.5%
O
4.00 · 50.0%
Ta
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1730
eV/atom
Formation energy
-1.9358
eV/atom
Corrected total energy
-55.4811
eV
Raw total energy
-52.6720
eV

Electronic Structure

Indirect band gap
1.8353
eV
Direct band gap
2.2790
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_52_spg44

Decomposition

TaInO4 In

Computed at

2018-09-27 17:54:58

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: agm002298080).

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 agm002298080
data_agm002298080
_cell_length_a     6.17354
_cell_length_b     6.12384
_cell_length_c     6.12387
_cell_angle_alpha  67.40156
_cell_angle_beta   59.72958
_cell_angle_gamma  59.72952
_cell_volume       170.03928
_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 0.76242 0.73868 0.73645 1.00000
  In2 In 1.00000 0.93583 0.06417 1.00000
  In3 In 0.23758 0.26355 0.26132 1.00000
  O1 O 0.31377 0.51745 0.85498 1.00000
  O2 O 0.68622 0.14503 0.48255 1.00000
  O3 O 0.23312 0.62900 0.37098 1.00000
  O4 O 0.76688 0.62902 0.37100 1.00000
  Ta1 Ta 0.50000 0.49045 0.50955 1.00000
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