Pr2ScTe3
Alexandria ALEXAlex-ID: agm005758476 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
ScTe PrTe
2023-08-24 20:49:36.200300
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758476).
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 agm005758476
data_agm005758476
_cell_length_a 7.67245
_cell_length_b 7.67245
_cell_length_c 13.82144
_cell_angle_alpha 100.86707
_cell_angle_beta 100.86706
_cell_angle_gamma 108.70809
_cell_volume 729.19248
_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 0.99604 0.49604 0.99208 1.00000
Pr2 Pr 0.42209 0.42209 0.84418 1.00000
Pr3 Pr 0.82791 0.32791 0.65582 1.00000
Pr4 Pr 0.25396 0.25396 0.50792 1.00000
Pr5 Pr 0.74604 0.74604 0.49208 1.00000
Pr6 Pr 0.67209 0.17209 0.34418 1.00000
Pr7 Pr 0.57791 0.57791 0.15582 1.00000
Pr8 Pr 0.50396 0.00396 0.00792 1.00000
Sc1 Sc 0.91977 0.91977 0.83953 1.00000
Sc2 Sc 0.33023 0.83023 0.66047 1.00000
Sc3 Sc 0.16977 0.66977 0.33953 1.00000
Sc4 Sc 0.08023 0.08023 0.16047 1.00000
Te1 Te 0.16487 0.68468 0.82358 1.00000
Te2 Te 0.65871 0.13889 0.82358 1.00000
Te3 Te 0.08513 0.06532 0.67642 1.00000
Te4 Te 0.59129 0.61111 0.67642 1.00000
Te5 Te 0.02278 0.52278 0.50000 1.00000
Te6 Te 0.47722 0.97722 0.50000 1.00000
Te7 Te 0.38889 0.40871 0.32358 1.00000
Te8 Te 0.93468 0.91487 0.32358 1.00000
Te9 Te 0.86111 0.34129 0.17642 1.00000
Te10 Te 0.31532 0.83513 0.17642 1.00000
Te11 Te 0.22722 0.22722 0.00000 1.00000
Te12 Te 0.77278 0.77278 1.00000 1.00000
