Pm2I5F
Alexandria ALEXAlex-ID: agm005996620 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_869_spg63
PmI3 PmF3
2023-08-25 01:07:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996620).
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 agm005996620
data_agm005996620
_cell_length_a 3.85409
_cell_length_b 8.26256
_cell_length_c 21.82619
_cell_angle_alpha 89.99998
_cell_angle_beta 90.00002
_cell_angle_gamma 103.48707
_cell_volume 675.87966
_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
Pm1 Pm 0.75521 0.51042 0.33746 1.00000
Pm2 Pm 0.75521 0.51042 0.16254 1.00000
Pm3 Pm 0.24479 0.48958 0.66254 1.00000
Pm4 Pm 0.24479 0.48958 0.83746 1.00000
I1 I 0.88778 0.77557 0.87634 1.00000
I2 I 0.88778 0.77557 0.62366 1.00000
I3 I 0.34543 0.69085 0.42673 1.00000
I4 I 0.34543 0.69085 0.07327 1.00000
I5 I 0.39530 0.79061 0.25000 1.00000
I6 I 0.60470 0.20939 0.75000 1.00000
I7 I 0.65457 0.30915 0.57327 1.00000
I8 I 0.65457 0.30915 0.92673 1.00000
I9 I 0.11222 0.22443 0.12366 1.00000
I10 I 0.11222 0.22443 0.37634 1.00000
F1 F 0.78431 0.56863 0.75000 1.00000
F2 F 0.21569 0.43137 0.25000 1.00000
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