Ba3GaS4I
Alexandria ALEXAlex-ID: agm021745547 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_18_spg62
Ba3GaS4I
2024-12-12 07:14:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021745547).
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 agm021745547
data_agm021745547
_cell_length_a 8.75672
_cell_length_b 9.79726
_cell_length_c 12.88800
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1105.68609
_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
Ba1 Ba 0.92715 0.75000 0.03504 1.00000
Ba2 Ba 0.57285 0.75000 0.53504 1.00000
Ba3 Ba 0.07285 0.25000 0.96496 1.00000
Ba4 Ba 0.42715 0.25000 0.46496 1.00000
Ba5 Ba 0.40392 0.52289 0.15207 1.00000
Ba6 Ba 0.09608 0.97711 0.65207 1.00000
Ba7 Ba 0.59608 0.02289 0.84793 1.00000
Ba8 Ba 0.90392 0.47711 0.34793 1.00000
Ba9 Ba 0.59608 0.47711 0.84793 1.00000
Ba10 Ba 0.90392 0.02289 0.34793 1.00000
Ba11 Ba 0.40392 0.97711 0.15207 1.00000
Ba12 Ba 0.09608 0.52289 0.65207 1.00000
Ga1 Ga 0.18999 0.75000 0.39609 1.00000
Ga2 Ga 0.31001 0.75000 0.89609 1.00000
Ga3 Ga 0.81001 0.25000 0.60391 1.00000
Ga4 Ga 0.68999 0.25000 0.10391 1.00000
S1 S 0.30933 0.55158 0.43737 1.00000
S2 S 0.19067 0.94842 0.93737 1.00000
S3 S 0.69067 0.05158 0.56263 1.00000
S4 S 0.80933 0.44842 0.06263 1.00000
S5 S 0.69067 0.44842 0.56263 1.00000
S6 S 0.80933 0.05158 0.06263 1.00000
S7 S 0.30933 0.94842 0.43737 1.00000
S8 S 0.19067 0.55158 0.93737 1.00000
S9 S 0.14691 0.75000 0.22045 1.00000
S10 S 0.35309 0.75000 0.72045 1.00000
S11 S 0.85309 0.25000 0.77955 1.00000
S12 S 0.64691 0.25000 0.27955 1.00000
S13 S 0.96482 0.75000 0.49026 1.00000
S14 S 0.53518 0.75000 0.99026 1.00000
S15 S 0.03518 0.25000 0.50974 1.00000
S16 S 0.46482 0.25000 0.00974 1.00000
I1 I 0.66388 0.75000 0.26890 1.00000
I2 I 0.83612 0.75000 0.76890 1.00000
I3 I 0.33612 0.25000 0.73110 1.00000
I4 I 0.16388 0.25000 0.23110 1.00000
