Pr7HfSc2
Alexandria ALEXAlex-ID: agm012489149 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_746_spg2
Hf2Sc Pr Sc
2024-07-13 09:50:33.286227
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012489149).
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 agm012489149
data_agm012489149
_cell_length_a 6.72089
_cell_length_b 6.72089
_cell_length_c 13.73550
_cell_angle_alpha 85.59124
_cell_angle_beta 85.59124
_cell_angle_gamma 31.56792
_cell_volume 323.76693
_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 0.21755 0.21755 0.11106 1.00000
Pr2 Pr 0.78245 0.78245 0.88894 1.00000
Pr3 Pr 0.36375 0.36375 0.66899 1.00000
Pr4 Pr 0.63625 0.63625 0.33101 1.00000
Pr5 Pr 0.07522 0.07522 0.76408 1.00000
Pr6 Pr 0.92478 0.92478 0.23592 1.00000
Pr7 Pr 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.32461 0.32461 0.43233 1.00000
Sc2 Sc 0.67539 0.67539 0.56767 1.00000
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