PmEr5S6
Alexandria ALEXAlex-ID: agm040467604 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
PmEr4S5 ErS
2025-01-07 03:11:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040467604).
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 agm040467604
data_agm040467604
_cell_length_a 8.69702
_cell_length_b 8.69702
_cell_length_c 7.80870
_cell_angle_alpha 77.06848
_cell_angle_beta 102.93152
_cell_angle_gamma 154.18748
_cell_volume 250.30924
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Er2 Er 0.16368 0.83632 0.83390 1.00000
Er3 Er 0.83632 0.16368 0.16610 1.00000
Er4 Er 0.16533 0.83467 0.33118 1.00000
Er5 Er 0.83467 0.16533 0.66882 1.00000
S1 S 0.67172 0.32828 0.08641 1.00000
S2 S 0.33268 0.66732 0.41630 1.00000
S3 S 0.32828 0.67172 0.91359 1.00000
S4 S 0.99902 0.00098 0.73878 1.00000
S5 S 0.00098 0.99902 0.26122 1.00000
S6 S 0.66732 0.33268 0.58370 1.00000
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