Pr2MgSi4
Alexandria ALEXAlex-ID: agm005245568 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_5836_spg141
Pr4Si7 PrMgSi2 Si
2024-10-06 02:21:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245568).
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 agm005245568
data_agm005245568
_cell_length_a 6.18483
_cell_length_b 6.18483
_cell_length_c 17.18262
_cell_angle_alpha 100.36821
_cell_angle_beta 100.36821
_cell_angle_gamma 90.00000
_cell_volume 635.62634
_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 0.80118 0.05660 0.60235 1.00000
Pr2 Pr 0.80118 0.54576 0.60235 1.00000
Pr3 Pr 0.79576 0.55118 0.10235 1.00000
Pr4 Pr 0.44900 0.20442 0.89801 1.00000
Pr5 Pr 0.44900 0.69359 0.89801 1.00000
Pr6 Pr 0.30660 0.55118 0.10235 1.00000
Pr7 Pr 0.45442 0.19900 0.39801 1.00000
Pr8 Pr 0.94359 0.19900 0.39801 1.00000
Mg1 Mg 0.12510 0.37501 0.25020 1.00000
Mg2 Mg 0.12510 0.87519 0.25020 1.00000
Mg3 Mg 0.12519 0.87510 0.75020 1.00000
Mg4 Mg 0.62501 0.87510 0.75020 1.00000
Si1 Si 0.26391 0.49625 0.52782 1.00000
Si2 Si 0.26391 0.03158 0.52782 1.00000
Si3 Si 0.28158 0.01391 0.02782 1.00000
Si4 Si 0.98619 0.71787 0.97237 1.00000
Si5 Si 0.98619 0.25450 0.97237 1.00000
Si6 Si 0.74625 0.01391 0.02782 1.00000
Si7 Si 0.96787 0.73619 0.47237 1.00000
Si8 Si 0.50450 0.73619 0.47237 1.00000
Si9 Si 0.33533 0.52946 0.67066 1.00000
Si10 Si 0.33533 0.14120 0.67066 1.00000
Si11 Si 0.39120 0.08533 0.17066 1.00000
Si12 Si 0.91475 0.60884 0.82951 1.00000
Si13 Si 0.91475 0.22067 0.82951 1.00000
Si14 Si 0.77946 0.08533 0.17066 1.00000
Si15 Si 0.85884 0.66475 0.32951 1.00000
Si16 Si 0.47067 0.66475 0.32951 1.00000
