PrErS3
Alexandria ALEXAlex-ID: agm003710139 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1586_spg12
Pr(ErS2)3 Pr2S3
2022-05-02 03:34:43.066460
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710139).
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 agm003710139
data_agm003710139
_cell_length_a 3.94508
_cell_length_b 7.50992
_cell_length_c 8.64136
_cell_angle_alpha 87.32084
_cell_angle_beta 90.00000
_cell_angle_gamma 105.22784
_cell_volume 246.74059
_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 0.61484 0.22968 0.41236 1.00000
Pr2 Pr 0.38515 0.77030 0.58763 1.00000
Er1 Er 0.82841 0.65682 0.13512 1.00000
Er2 Er 0.17158 0.34316 0.86486 1.00000
S1 S 0.96334 0.92669 0.33693 1.00000
S2 S 0.03665 0.07329 0.66306 1.00000
S3 S 0.35768 0.71535 0.93367 1.00000
S4 S 0.64231 0.28462 0.06632 1.00000
S5 S 0.25614 0.51228 0.33565 1.00000
S6 S 0.74385 0.48770 0.66434 1.00000
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