ErS7
Alexandria ALEXAlex-ID: agm044643469 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7_276_spg2
ErS18 Er2S3
2025-02-01 20:14:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044643469).
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
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# CIF generated by HEAS from Alexandria entry agm044643469
data_agm044643469
_cell_length_a 4.09922
_cell_length_b 5.23488
_cell_length_c 20.82933
_cell_angle_alpha 89.85692
_cell_angle_beta 82.17671
_cell_angle_gamma 77.80038
_cell_volume 432.65551
_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 0.00000 0.00000 0.50000 1.00000
Er2 Er 0.00000 0.00000 0.00000 1.00000
S1 S 0.65212 0.74932 0.12932 1.00000
S2 S 0.34788 0.25068 0.87068 1.00000
S3 S 0.29749 0.34245 0.63329 1.00000
S4 S 0.70251 0.65755 0.36671 1.00000
S5 S 0.00000 0.50000 0.50000 1.00000
S6 S 0.00000 0.50000 0.00000 1.00000
S7 S 0.48932 0.66395 0.28506 1.00000
S8 S 0.51068 0.33605 0.71494 1.00000
S9 S 0.22873 0.13190 0.78571 1.00000
S10 S 0.77127 0.86810 0.21429 1.00000
S11 S 0.54724 0.03671 0.40816 1.00000
S12 S 0.45276 0.96329 0.59184 1.00000
S13 S 0.58907 0.90645 0.91112 1.00000
S14 S 0.41093 0.09355 0.08888 1.00000
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