Pr7MnI12
Alexandria ALEXAlex-ID: agm005779504 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_28_spg148
Pr Mn PrI2
2023-07-16 02:31:00.277470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779504).
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 agm005779504
data_agm005779504
_cell_length_a 6.93305
_cell_length_b 11.75600
_cell_length_c 11.75600
_cell_angle_alpha 116.23369
_cell_angle_beta 101.33714
_cell_angle_gamma 101.33715
_cell_volume 797.73431
_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 0.10957 0.77024 0.07810 1.00000
Pr2 Pr 0.96853 0.07810 0.30785 1.00000
Pr3 Pr 0.66067 0.69215 0.77024 1.00000
Pr4 Pr 0.50000 0.00000 0.00000 1.00000
Pr5 Pr 0.33933 0.30785 0.22976 1.00000
Pr6 Pr 0.03147 0.92190 0.69215 1.00000
Pr7 Pr 0.89043 0.22976 0.92190 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
I1 I 0.22897 0.52250 0.14372 1.00000
I2 I 0.91476 0.14372 0.62122 1.00000
I3 I 0.61607 0.78175 0.07880 1.00000
I4 I 0.46273 0.07880 0.29705 1.00000
I5 I 0.29354 0.37878 0.52250 1.00000
I6 I 0.16568 0.70295 0.78175 1.00000
I7 I 0.83432 0.29705 0.21825 1.00000
I8 I 0.70646 0.62122 0.47750 1.00000
I9 I 0.53727 0.92120 0.70295 1.00000
I10 I 0.38393 0.21825 0.92120 1.00000
I11 I 0.08524 0.85628 0.37878 1.00000
I12 I 0.77103 0.47750 0.85628 1.00000
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