Pr2MgScO6
Alexandria ALEXAlex-ID: agm004968533 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1462_spg128
PrScO3 PrO2 MgO
2022-07-30 16:11:56.979077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004968533).
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 agm004968533
data_agm004968533
_cell_length_a 5.58989
_cell_length_b 5.84598
_cell_length_c 8.01619
_cell_angle_alpha 90.00000
_cell_angle_beta 90.51165
_cell_angle_gamma 90.00000
_cell_volume 261.94539
_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 0.01781 0.93969 0.24889 1.00000
Pr2 Pr 0.51781 0.56031 0.74889 1.00000
Pr3 Pr 0.98219 0.06031 0.75111 1.00000
Pr4 Pr 0.48219 0.43969 0.25111 1.00000
Mg1 Mg 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.50000 0.00000 1.00000
Sc1 Sc 0.50000 0.00000 0.00000 1.00000
Sc2 Sc 0.00000 0.50000 0.50000 1.00000
O1 O 0.30121 0.70216 0.05590 1.00000
O2 O 0.80121 0.79784 0.55590 1.00000
O3 O 0.69879 0.29784 0.94410 1.00000
O4 O 0.19879 0.20216 0.44410 1.00000
O5 O 0.30158 0.70031 0.44567 1.00000
O6 O 0.80158 0.79969 0.94567 1.00000
O7 O 0.69842 0.29969 0.55433 1.00000
O8 O 0.19842 0.20031 0.05433 1.00000
O9 O 0.89506 0.53759 0.24903 1.00000
O10 O 0.39506 0.96241 0.74903 1.00000
O11 O 0.10494 0.46241 0.75097 1.00000
O12 O 0.60494 0.03759 0.25097 1.00000
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