ErMnS3
Alexandria ALEXAlex-ID: agm003733210 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_20_spg148
Mn2S3 Er2S3
2022-04-18 01:04:50.337487
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733210).
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 agm003733210
data_agm003733210
_cell_length_a 6.48555
_cell_length_b 6.48586
_cell_length_c 6.90668
_cell_angle_alpha 61.98577
_cell_angle_beta 61.97295
_cell_angle_gamma 59.98610
_cell_volume 211.34203
_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 0.35405 0.35401 0.93796 1.00000
Er2 Er 0.64595 0.64599 0.06204 1.00000
Mn1 Mn 0.84189 0.84212 0.47401 1.00000
Mn2 Mn 0.15811 0.15788 0.52599 1.00000
S1 S 0.78532 0.43705 0.73434 1.00000
S2 S 0.04358 0.78514 0.73419 1.00000
S3 S 0.43704 0.04344 0.73431 1.00000
S4 S 0.21468 0.56295 0.26566 1.00000
S5 S 0.95643 0.21486 0.26581 1.00000
S6 S 0.56296 0.95657 0.26569 1.00000
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