Er6Tl3SeS2
Alexandria ALEXAlex-ID: agm004635651 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_221_spg12
Er2TlS Er2SeS ErTl3 Er5Tl3S
2022-06-29 22:15:27.616263
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635651).
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 agm004635651
data_agm004635651
_cell_length_a 6.61767
_cell_length_b 6.61767
_cell_length_c 8.20509
_cell_angle_alpha 97.68549
_cell_angle_beta 97.68549
_cell_angle_gamma 119.96386
_cell_volume 299.97313
_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 0.93102 0.58902 0.79155 1.00000
Er2 Er 0.72489 0.72489 0.20520 1.00000
Er3 Er 0.06898 0.41098 0.20845 1.00000
Er4 Er 0.58902 0.93102 0.79155 1.00000
Er5 Er 0.27511 0.27511 0.79480 1.00000
Er6 Er 0.41098 0.06898 0.20845 1.00000
Tl1 Tl 0.16108 0.83892 0.50000 1.00000
Tl2 Tl 0.83892 0.16108 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
S1 S 0.33249 0.66751 0.00000 1.00000
S2 S 0.66751 0.33249 0.00000 1.00000
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