GaHI4
Alexandria ALEXAlex-ID: agm080584497 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_65_spg14
H6I GaI3 I
2025-02-26 23:00:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080584497).
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 agm080584497
data_agm080584497
_cell_length_a 9.04671
_cell_length_b 12.65968
_cell_length_c 9.69154
_cell_angle_alpha 90.03231
_cell_angle_beta 90.00597
_cell_angle_gamma 89.95583
_cell_volume 1109.95663
_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
Ga1 Ga 0.03166 0.86481 0.21711 1.00000
Ga2 Ga 0.03145 0.36471 0.78324 1.00000
Ga3 Ga 0.53142 0.13524 0.28311 1.00000
Ga4 Ga 0.53122 0.63530 0.71672 1.00000
H1 H 0.65907 0.89068 0.16466 1.00000
H2 H 0.15884 0.60920 0.66475 1.00000
H3 H 0.15890 0.10939 0.33554 1.00000
H4 H 0.65885 0.39065 0.83484 1.00000
I1 I 0.76185 0.77826 0.24758 1.00000
I2 I 0.26107 0.72174 0.74752 1.00000
I3 I 0.26134 0.22181 0.25268 1.00000
I4 I 0.76152 0.27817 0.75208 1.00000
I5 I 0.54101 0.53215 0.49345 1.00000
I6 I 0.54380 0.00229 0.07033 1.00000
I7 I 0.04059 0.46815 0.00633 1.00000
I8 I 0.04400 0.99768 0.42986 1.00000
I9 I 0.21342 0.21525 0.74464 1.00000
I10 I 0.71306 0.28454 0.24376 1.00000
I11 I 0.71281 0.78465 0.75593 1.00000
I12 I 0.21378 0.71556 0.25610 1.00000
I13 I 0.04115 0.96810 0.99410 1.00000
I14 I 0.04415 0.49725 0.57028 1.00000
I15 I 0.54136 0.03198 0.50614 1.00000
I16 I 0.54369 0.50245 0.92925 1.00000
