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Nd2TaInO7

Alexandria ALEX

Alex-ID: agm021740352 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Nd2TaInO7
Alex-ID
agm021740352
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
308.65
ų
Cell a
7.5914
Å
Cell b
7.5914
Å
Cell c
7.5914
Å
α angle
120.96
°
β angle
119.30
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TaInO7
Nd
4.00 · 18.2%
Ta
2.00 · 9.1%
In
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-3.3196
eV/atom
Corrected total energy
-190.7796
eV
Raw total energy
-180.9475
eV

Electronic Structure

Indirect band gap
3.4934
eV
Direct band gap
3.6372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Nd3TaO7 NdTaO4 In2O3

Computed at

2024-12-09 06:03:31.800145

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: agm021740352).

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 agm021740352
data_agm021740352
_cell_length_a     7.59140
_cell_length_b     7.59140
_cell_length_c     7.59140
_cell_angle_alpha  120.96138
_cell_angle_beta   119.30109
_cell_angle_gamma  89.77888
_cell_volume       308.65253
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  O1 O 0.19374 0.44374 0.75000 1.00000
  O2 O 0.60019 0.85019 0.75000 1.00000
  O3 O 0.59744 0.82136 0.17074 1.00000
  O4 O 0.15062 0.42671 0.32926 1.00000
  O5 O 0.59744 0.42671 0.77609 1.00000
  O6 O 0.15062 0.82136 0.72391 1.00000
  O7 O 0.80626 0.55626 0.25000 1.00000
  O8 O 0.39981 0.14981 0.25000 1.00000
  O9 O 0.40256 0.17864 0.82926 1.00000
  O10 O 0.84938 0.57329 0.67074 1.00000
  O11 O 0.40256 0.57329 0.22391 1.00000
  O12 O 0.84938 0.17864 0.27609 1.00000
  O13 O 0.12237 0.87237 0.25000 1.00000
  O14 O 0.87763 0.12763 0.75000 1.00000
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