Cs3GaP2
Alexandria ALEXAlex-ID: agm005662644 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_17_spg72
Cs3GaP2
2023-08-24 06:51:10.471416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662644).
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 agm005662644
data_agm005662644
_cell_length_a 8.40136
_cell_length_b 6.89204
_cell_length_c 9.45474
_cell_angle_alpha 111.37530
_cell_angle_beta 116.37815
_cell_angle_gamma 90.00000
_cell_volume 448.02975
_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 0.37584 0.67483 0.34965 1.00000
Cs2 Cs 0.62416 0.32517 0.65035 1.00000
Cs3 Cs 0.02618 0.82517 0.65035 1.00000
Cs4 Cs 0.97382 0.17483 0.34965 1.00000
Cs5 Cs 0.50000 0.75000 0.00000 1.00000
Cs6 Cs 0.50000 0.25000 0.00000 1.00000
Ga1 Ga 0.00000 0.25000 0.00000 1.00000
Ga2 Ga 0.00000 0.75000 0.00000 1.00000
P1 P 0.23991 0.07871 0.15741 1.00000
P2 P 0.76009 0.92129 0.84259 1.00000
P3 P 0.08250 0.42129 0.84259 1.00000
P4 P 0.91750 0.57871 0.15741 1.00000
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