In2GaN3
Alexandria ALEXAlex-ID: agm005228026 · Space group: Ccce (#68)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_688_spg68
GaN InN
2023-05-09 20:14:12.233295
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228026).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005228026
data_agm005228026
_cell_length_a 6.26495
_cell_length_b 6.26495
_cell_length_c 11.07584
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 127.17050
_cell_volume 346.40475
_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 0.16455 0.32578 0.63801 1.00000
In2 In 0.67422 0.83545 0.36199 1.00000
In3 In 0.33545 0.17422 0.86199 1.00000
In4 In 0.82578 0.66455 0.13801 1.00000
In5 In 0.32578 0.16455 0.36199 1.00000
In6 In 0.83545 0.67422 0.63801 1.00000
In7 In 0.17422 0.33545 0.13801 1.00000
In8 In 0.66455 0.82578 0.86199 1.00000
Ga1 Ga 0.00000 0.50000 0.40179 1.00000
Ga2 Ga 0.50000 0.00000 0.59821 1.00000
Ga3 Ga 0.50000 0.00000 0.09821 1.00000
Ga4 Ga 0.00000 0.50000 0.90179 1.00000
N1 N 0.16796 0.83204 0.50000 1.00000
N2 N 0.33204 0.66796 0.00000 1.00000
N3 N 0.26592 0.48669 0.32556 1.00000
N4 N 0.51331 0.73408 0.67444 1.00000
N5 N 0.23408 0.01331 0.17444 1.00000
N6 N 0.98669 0.76592 0.82556 1.00000
N7 N 0.01331 0.23408 0.82556 1.00000
N8 N 0.76592 0.98669 0.17444 1.00000
N9 N 0.48669 0.26592 0.67444 1.00000
N10 N 0.73408 0.51331 0.32556 1.00000
N11 N 0.83204 0.16796 0.50000 1.00000
N12 N 0.66796 0.33204 0.00000 1.00000
