Pr8Ga3PCl4
Alexandria ALEXAlex-ID: agm004734985 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Pr5Ga3 Pr3PCl3 PrGa Pr3GaCl3
2022-07-10 07:49:08.538288
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004734985).
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 agm004734985
data_agm004734985
_cell_length_a 8.55774
_cell_length_b 8.51576
_cell_length_c 8.55379
_cell_angle_alpha 120.12483
_cell_angle_beta 120.01529
_cell_angle_gamma 90.00000
_cell_volume 439.84870
_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
Pr1 Pr 0.24067 0.73295 0.99237 1.00000
Pr2 Pr 0.24071 0.73290 0.48142 1.00000
Pr3 Pr 0.25260 0.25796 0.50519 1.00000
Pr4 Pr 0.75170 0.73295 0.99237 1.00000
Pr5 Pr 0.24830 0.26705 0.00763 1.00000
Pr6 Pr 0.74740 0.74204 0.49481 1.00000
Pr7 Pr 0.75929 0.26710 0.51858 1.00000
Pr8 Pr 0.75933 0.26705 0.00763 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Ga3 Ga 0.00000 0.50000 0.50000 1.00000
P1 P 0.00000 0.50000 0.00000 1.00000
Cl1 Cl 0.50000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.00000 0.50000 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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