Pr3Th2Mg7
Alexandria ALEXAlex-ID: agm101354538 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_69_spg12
PrMg3 Th PrMg
2025-05-17 01:36:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101354538).
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
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# CIF generated by HEAS from Alexandria entry agm101354538
data_agm101354538
_cell_length_a 6.12915
_cell_length_b 6.12915
_cell_length_c 11.28001
_cell_angle_alpha 74.31120
_cell_angle_beta 105.68880
_cell_angle_gamma 120.01397
_cell_volume 348.58345
_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 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.14599 0.85401 0.43755 1.00000
Pr3 Pr 0.85401 0.14599 0.56245 1.00000
Th1 Th 0.33310 0.66690 0.00021 1.00000
Th2 Th 0.66690 0.33310 0.99979 1.00000
Mg1 Mg 0.50000 0.50000 0.50000 1.00000
Mg2 Mg 0.08824 0.40887 0.26827 1.00000
Mg3 Mg 0.59113 0.91176 0.26827 1.00000
Mg4 Mg 0.59063 0.40937 0.26817 1.00000
Mg5 Mg 0.91176 0.59113 0.73173 1.00000
Mg6 Mg 0.40937 0.59063 0.73183 1.00000
Mg7 Mg 0.40887 0.08824 0.73173 1.00000
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