NaPrSc
Alexandria ALEXAlex-ID: agm005659313 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_3_spg194
Na Pr Sc
2023-06-17 21:37:13.938270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659313).
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 agm005659313
data_agm005659313
_cell_length_a 5.47186
_cell_length_b 5.47193
_cell_length_c 7.14678
_cell_angle_alpha 89.99872
_cell_angle_beta 90.00027
_cell_angle_gamma 60.00133
_cell_volume 185.32010
_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
Na1 Na 0.62877 0.97861 0.79045 1.00000
Na2 Na 0.96199 0.31176 0.79110 1.00000
Pr1 Pr 0.29542 0.64530 0.52134 1.00000
Pr2 Pr 0.29542 0.64530 0.06022 1.00000
Sc1 Sc 0.62876 0.97866 0.29066 1.00000
Sc2 Sc 0.96210 0.31204 0.29093 1.00000
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