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GdInO3

Alexandria ALEX

Alex-ID: agm003239372 · Space group: P6_3cm (#185)

Alexandria Database API

Basic Information

Formula
GdInO3
Alex-ID
agm003239372
Elements
3
Sites
30
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
444.87
ų
Cell a
6.4207
Å
Cell b
6.4207
Å
Cell c
12.4606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdInO3
Gd
6.00 · 20.0%
In
6.00 · 20.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.9522
eV/atom
Corrected total energy
-278.7296
eV
Raw total energy
-266.0884
eV

Electronic Structure

Indirect band gap
1.7521
eV
Direct band gap
1.7521
eV
DOS at Fermi level
0.0000
Total magnetisation
41.9896
μB

Additional Information

Prototype ID

ABC3_176_spg63

Decomposition

GdInO3

Computed at

2021-12-16 03:21:30.027456

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: agm003239372).

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 agm003239372
data_agm003239372
_cell_length_a     6.42071
_cell_length_b     6.42071
_cell_length_c     12.46059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       444.87192
_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
  Gd1 Gd 0.66667 0.33333 0.96123 1.00000
  Gd2 Gd 0.33333 0.66667 0.46123 1.00000
  Gd3 Gd 0.66667 0.33333 0.46123 1.00000
  Gd4 Gd 0.33333 0.66667 0.96123 1.00000
  Gd5 Gd 0.00000 0.00000 0.99666 1.00000
  Gd6 Gd 0.00000 0.00000 0.49666 1.00000
  In1 In 0.66645 0.66645 0.72648 1.00000
  In2 In 0.00000 0.33355 0.72648 1.00000
  In3 In 0.33355 0.33355 0.22648 1.00000
  In4 In 0.00000 0.66645 0.22648 1.00000
  In5 In 0.33355 0.00000 0.72648 1.00000
  In6 In 0.66645 0.00000 0.22648 1.00000
  O1 O 0.69317 0.69317 0.89712 1.00000
  O2 O 0.00000 0.30683 0.89712 1.00000
  O3 O 0.30683 0.30683 0.39712 1.00000
  O4 O 0.00000 0.69317 0.39712 1.00000
  O5 O 0.30683 0.00000 0.89712 1.00000
  O6 O 0.69317 0.00000 0.39712 1.00000
  O7 O 0.63919 0.63919 0.55751 1.00000
  O8 O 0.00000 0.36081 0.55751 1.00000
  O9 O 0.36081 0.36081 0.05751 1.00000
  O10 O 0.00000 0.63919 0.05751 1.00000
  O11 O 0.36081 0.00000 0.55751 1.00000
  O12 O 0.63919 0.00000 0.05751 1.00000
  O13 O 0.00000 0.00000 0.69605 1.00000
  O14 O 0.00000 0.00000 0.19605 1.00000
  O15 O 0.66667 0.33333 0.75370 1.00000
  O16 O 0.33333 0.66667 0.25370 1.00000
  O17 O 0.66667 0.33333 0.25370 1.00000
  O18 O 0.33333 0.66667 0.75370 1.00000
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