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NdIn(GaO3)2

Alexandria ALEX

Alex-ID: agm067427550 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NdIn(GaO3)2
Alex-ID
agm067427550
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
268.51
ų
Cell a
6.9938
Å
Cell b
6.9938
Å
Cell c
5.7077
Å
α angle
79.59
°
β angle
79.59
°
γ angle
82.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIn(GaO3)2
Nd
2.00 · 10.0%
In
2.00 · 10.0%
Ga
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-2.6248
eV/atom
Corrected total energy
-139.1952
eV
Raw total energy
-130.7678
eV

Electronic Structure

Indirect band gap
2.4392
eV
Direct band gap
2.5940
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_424_spg15

Decomposition

Nd3In2(GaO4)3 InGaO3 Ga2O3

Computed at

2024-11-18 05:26:59.897325

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: agm067427550).

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 agm067427550
data_agm067427550
_cell_length_a     6.99379
_cell_length_b     6.99379
_cell_length_c     5.70767
_cell_angle_alpha  79.58500
_cell_angle_beta   79.58500
_cell_angle_gamma  82.18104
_cell_volume       268.51022
_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 0.82604 0.17396 0.25000 1.00000
  Nd2 Nd 0.17396 0.82604 0.75000 1.00000
  In1 In 0.40920 0.59080 0.25000 1.00000
  In2 In 0.59080 0.40920 0.75000 1.00000
  Ga1 Ga 0.11363 0.31258 0.72505 1.00000
  Ga2 Ga 0.68742 0.88637 0.77495 1.00000
  Ga3 Ga 0.88637 0.68742 0.27495 1.00000
  Ga4 Ga 0.31258 0.11363 0.22505 1.00000
  O1 O 0.38995 0.86634 0.37140 1.00000
  O2 O 0.13366 0.61005 0.12860 1.00000
  O3 O 0.61005 0.13366 0.62860 1.00000
  O4 O 0.86634 0.38995 0.87140 1.00000
  O5 O 0.10152 0.17580 0.47380 1.00000
  O6 O 0.82420 0.89848 0.02620 1.00000
  O7 O 0.89848 0.82420 0.52620 1.00000
  O8 O 0.17580 0.10152 0.97380 1.00000
  O9 O 0.49361 0.29444 0.13391 1.00000
  O10 O 0.70556 0.50639 0.36609 1.00000
  O11 O 0.50639 0.70556 0.86609 1.00000
  O12 O 0.29444 0.49361 0.63391 1.00000
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