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NaIn4GaO8

Alexandria ALEX

Alex-ID: agm004917697 · Space group: R3m (#160)

Basic Information

Formula
NaIn4GaO8
Alex-ID
agm004917697
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
185.36
ų
Cell a
6.4958
Å
Cell b
6.4958
Å
Cell c
6.3084
Å
α angle
59.01
°
β angle
59.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn4GaO8
Na
1.00 · 7.1%
In
4.00 · 28.6%
Ga
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-1.9697
eV/atom
Corrected total energy
-82.6690
eV
Raw total energy
-77.0506
eV

Electronic Structure

Indirect band gap
0.8938
eV
Direct band gap
0.8938
eV
DOS at Fermi level
-0.1395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

In2O3 NaGaO2

Computed at

2022-07-02 14:12:05.655592

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: agm004917697).

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 agm004917697
data_agm004917697
_cell_length_a     6.49578
_cell_length_b     6.49578
_cell_length_c     6.30837
_cell_angle_alpha  59.01228
_cell_angle_beta   59.01228
_cell_angle_gamma  60.00000
_cell_volume       185.36034
_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
  Na1 Na 0.00186 0.00186 0.99441 1.00000
  In1 In 0.61422 0.61422 0.15733 1.00000
  In2 In 0.99896 0.50039 0.50169 1.00000
  In3 In 0.50039 0.99896 0.50169 1.00000
  In4 In 0.99896 0.99896 0.50169 1.00000
  Ga1 Ga 0.38359 0.38359 0.84923 1.00000
  O1 O 0.26047 0.74755 0.73151 1.00000
  O2 O 0.74755 0.26047 0.73151 1.00000
  O3 O 0.26047 0.26047 0.73151 1.00000
  O4 O 0.25159 0.25159 0.24522 1.00000
  O5 O 0.75245 0.22322 0.27188 1.00000
  O6 O 0.22322 0.75245 0.27188 1.00000
  O7 O 0.75245 0.75245 0.27188 1.00000
  O8 O 0.75382 0.75382 0.73854 1.00000
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