Pr5MgSe8
Alexandria ALEXAlex-ID: agm006102913 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_5_spg82
Pr5Se6 Pr2Se3 MgSe
2023-08-11 04:31:05.495315
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006102913).
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 agm006102913
data_agm006102913
_cell_length_a 7.77537
_cell_length_b 7.77537
_cell_length_c 7.77537
_cell_angle_alpha 110.12990
_cell_angle_beta 108.16175
_cell_angle_gamma 110.12989
_cell_volume 361.71979
_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 0.01322 0.38194 0.13734 1.00000
Pr2 Pr 0.86266 0.87588 0.24460 1.00000
Pr3 Pr 0.75540 0.61806 0.63128 1.00000
Pr4 Pr 0.50000 0.00000 0.50000 1.00000
Pr5 Pr 0.36872 0.12412 0.98678 1.00000
Mg1 Mg 0.25000 0.50000 0.75000 1.00000
Se1 Se 0.14446 0.74452 0.01428 1.00000
Se2 Se 0.98572 0.13017 0.73024 1.00000
Se3 Se 0.75812 0.24132 0.35677 1.00000
Se4 Se 0.64323 0.40136 0.88456 1.00000
Se5 Se 0.48320 0.59864 0.24188 1.00000
Se6 Se 0.60007 0.86983 0.85554 1.00000
Se7 Se 0.26976 0.25548 0.39993 1.00000
Se8 Se 0.11544 0.75868 0.51680 1.00000
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