Er5SeS5
Alexandria ALEXAlex-ID: agm006056830 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C5_95_spg12
Er5Se6 Er5S6
2023-08-07 14:20:26.703361
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006056830).
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 agm006056830
data_agm006056830
_cell_length_a 5.50322
_cell_length_b 6.72923
_cell_length_c 7.79073
_cell_angle_alpha 106.55067
_cell_angle_beta 90.00000
_cell_angle_gamma 114.13604
_cell_volume 250.13155
_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 0.83653 0.67305 0.17921 1.00000
Er2 Er 0.83174 0.66348 0.65576 1.00000
Er3 Er 0.50000 0.00000 0.00000 1.00000
Er4 Er 0.16826 0.33652 0.34424 1.00000
Er5 Er 0.16347 0.32695 0.82079 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.66516 0.33032 0.33247 1.00000
S2 S 0.67154 0.34308 0.84004 1.00000
S3 S 0.00000 0.00000 0.50000 1.00000
S4 S 0.32846 0.65692 0.15996 1.00000
S5 S 0.33484 0.66968 0.66753 1.00000
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