Pr8Te4PS3
Alexandria ALEXAlex-ID: agm004726432 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Pr2TeS Pr6Te3P2S
2022-07-10 08:38:19.247339
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004726432).
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 agm004726432
data_agm004726432
_cell_length_a 8.54672
_cell_length_b 8.79941
_cell_length_c 8.54673
_cell_angle_alpha 119.05529
_cell_angle_beta 120.00001
_cell_angle_gamma 89.99999
_cell_volume 460.88644
_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 0.23502 0.70898 0.97398 1.00000
Pr2 Pr 0.23501 0.70894 0.47002 1.00000
Pr3 Pr 0.26394 0.29181 0.52787 1.00000
Pr4 Pr 0.73896 0.70898 0.97398 1.00000
Pr5 Pr 0.26104 0.29102 0.02602 1.00000
Pr6 Pr 0.73606 0.70819 0.47213 1.00000
Pr7 Pr 0.76499 0.29106 0.52998 1.00000
Pr8 Pr 0.76498 0.29102 0.02602 1.00000
Te1 Te 0.50000 0.00000 0.00000 1.00000
Te2 Te 0.50000 0.00000 0.50000 1.00000
Te3 Te 0.00000 0.00000 0.00000 1.00000
Te4 Te 0.00000 0.00000 0.50000 1.00000
P1 P 0.00000 0.50000 0.00000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.00000 0.50000 0.50000 1.00000
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