Pr12Tm7Sc
Alexandria ALEXAlex-ID: agm005778666 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_35_spg166
Pr PrTm2 Sc
2023-07-16 09:24:27.074726
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778666).
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 agm005778666
data_agm005778666
_cell_length_a 6.22617
_cell_length_b 11.51930
_cell_length_c 11.51930
_cell_angle_alpha 116.82776
_cell_angle_beta 100.37946
_cell_angle_gamma 100.37945
_cell_volume 692.26613
_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 0.08756 0.58734 0.17508 1.00000
Pr2 Pr 0.08752 0.17508 0.58775 1.00000
Pr3 Pr 0.57849 0.64981 0.00051 1.00000
Pr4 Pr 0.42201 0.00051 0.35070 1.00000
Pr5 Pr 0.49978 0.41225 0.58734 1.00000
Pr6 Pr 0.07132 0.64930 0.64981 1.00000
Pr7 Pr 0.92868 0.35070 0.35019 1.00000
Pr8 Pr 0.50022 0.58775 0.41266 1.00000
Pr9 Pr 0.57799 0.99949 0.64930 1.00000
Pr10 Pr 0.42151 0.35019 0.99949 1.00000
Pr11 Pr 0.91248 0.82492 0.41225 1.00000
Pr12 Pr 0.91244 0.41266 0.82492 1.00000
Tm1 Tm 0.11728 0.76108 0.00048 1.00000
Tm2 Tm 0.88320 0.00048 0.23940 1.00000
Tm3 Tm 0.64380 0.76060 0.76108 1.00000
Tm4 Tm 0.50000 0.00000 0.00000 1.00000
Tm5 Tm 0.35620 0.23940 0.23892 1.00000
Tm6 Tm 0.11680 0.99952 0.76060 1.00000
Tm7 Tm 0.88272 0.23892 0.99952 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
