Er3S13
Alexandria ALEXAlex-ID: agm007809386 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B13_9_spg38
ErS18 Er2S3
2024-04-24 06:06:08.215178
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809386).
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 agm007809386
data_agm007809386
_cell_length_a 5.29041
_cell_length_b 5.92385
_cell_length_c 11.95270
_cell_angle_alpha 97.38460
_cell_angle_beta 94.18113
_cell_angle_gamma 100.55698
_cell_volume 363.40637
_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
Er1 Er 0.05102 0.06285 0.67672 1.00000
Er2 Er 0.67145 0.25219 0.00971 1.00000
Er3 Er 0.95973 0.93629 0.32322 1.00000
S1 S 0.02629 0.54246 0.75039 1.00000
S2 S 0.66534 0.44142 0.80396 1.00000
S3 S 0.57228 0.07109 0.76407 1.00000
S4 S 0.15399 0.24962 0.92058 1.00000
S5 S 0.85024 0.86882 0.07355 1.00000
S6 S 0.17399 0.93209 0.98108 1.00000
S7 S 0.90866 0.42007 0.22915 1.00000
S8 S 0.50790 0.29994 0.22176 1.00000
S9 S 0.44452 0.94126 0.24792 1.00000
S10 S 0.81755 0.21917 0.49640 1.00000
S11 S 0.20591 0.28256 0.49730 1.00000
S12 S 0.80153 0.71049 0.50151 1.00000
S13 S 0.18961 0.76969 0.50270 1.00000
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