Er6Se5S
Alexandria ALEXAlex-ID: agm032190821 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
ErSe Er2SeS
2025-01-25 08:00:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032190821).
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 agm032190821
data_agm032190821
_cell_length_a 8.96974
_cell_length_b 8.96974
_cell_length_c 8.02769
_cell_angle_alpha 77.15334
_cell_angle_beta 102.84666
_cell_angle_gamma 154.16677
_cell_volume 274.02266
_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 0.34278 0.65722 0.91812 1.00000
Er2 Er 0.66759 0.33241 0.57915 1.00000
Er3 Er 0.65722 0.34278 0.08188 1.00000
Er4 Er 0.00036 0.99964 0.22869 1.00000
Er5 Er 0.99964 0.00036 0.77131 1.00000
Er6 Er 0.33241 0.66759 0.42085 1.00000
Se1 Se 0.83392 0.16608 0.66764 1.00000
Se2 Se 0.16608 0.83392 0.33236 1.00000
Se3 Se 0.50000 0.50000 0.50000 1.00000
Se4 Se 0.83052 0.16948 0.16556 1.00000
Se5 Se 0.16948 0.83052 0.83444 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
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