Cs2In12Ga7
Alexandria ALEXAlex-ID: agm005673790 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_16_spg147
CsGa7 In CsGa3
2023-06-21 08:05:06.324214
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673790).
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 agm005673790
data_agm005673790
_cell_length_a 4.98657
_cell_length_b 11.59090
_cell_length_c 11.59092
_cell_angle_alpha 120.00011
_cell_angle_beta 90.00016
_cell_angle_gamma 89.99996
_cell_volume 580.18579
_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
Cs1 Cs 0.24663 0.33333 0.66667 1.00000
Cs2 Cs 0.75337 0.66667 0.33333 1.00000
In1 In 0.25419 0.64308 0.06687 1.00000
In2 In 0.25419 0.42379 0.35692 1.00000
In3 In 0.25419 0.93313 0.57621 1.00000
In4 In 0.74581 0.35692 0.93313 1.00000
In5 In 0.74581 0.57621 0.64308 1.00000
In6 In 0.74581 0.06687 0.42379 1.00000
In7 In 0.22938 0.11627 0.25028 1.00000
In8 In 0.22938 0.13401 0.88373 1.00000
In9 In 0.22938 0.74972 0.86599 1.00000
In10 In 0.77062 0.88373 0.74972 1.00000
In11 In 0.77062 0.86599 0.11627 1.00000
In12 In 0.77062 0.25028 0.13401 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Ga2 Ga 0.25304 0.90317 0.31385 1.00000
Ga3 Ga 0.25304 0.41068 0.09683 1.00000
Ga4 Ga 0.25304 0.68615 0.58932 1.00000
Ga5 Ga 0.74696 0.09683 0.68615 1.00000
Ga6 Ga 0.74696 0.58932 0.90317 1.00000
Ga7 Ga 0.74696 0.31385 0.41068 1.00000
