KEr3Se5
Alexandria ALEXAlex-ID: agm012635751 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_71_spg62
KEr3Se5
2025-03-11 09:42:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012635751).
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 agm012635751
data_agm012635751
_cell_length_a 4.10138
_cell_length_b 12.21918
_cell_length_c 21.58027
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1081.50676
_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
K1 K 0.75000 0.32228 0.60440 1.00000
K2 K 0.25000 0.67772 0.39560 1.00000
K3 K 0.25000 0.82228 0.89560 1.00000
K4 K 0.75000 0.17772 0.10440 1.00000
Er1 Er 0.25000 0.32372 0.33536 1.00000
Er2 Er 0.75000 0.67628 0.66464 1.00000
Er3 Er 0.75000 0.82372 0.16464 1.00000
Er4 Er 0.25000 0.17628 0.83536 1.00000
Er5 Er 0.75000 0.48205 0.20302 1.00000
Er6 Er 0.25000 0.51795 0.79698 1.00000
Er7 Er 0.25000 0.98205 0.29698 1.00000
Er8 Er 0.75000 0.01795 0.70302 1.00000
Er9 Er 0.25000 0.88336 0.55026 1.00000
Er10 Er 0.75000 0.11664 0.44974 1.00000
Er11 Er 0.75000 0.38336 0.94974 1.00000
Er12 Er 0.25000 0.61664 0.05026 1.00000
Se1 Se 0.75000 0.45622 0.07234 1.00000
Se2 Se 0.25000 0.54378 0.92766 1.00000
Se3 Se 0.25000 0.95622 0.42766 1.00000
Se4 Se 0.75000 0.04378 0.57234 1.00000
Se5 Se 0.25000 0.27397 0.46353 1.00000
Se6 Se 0.75000 0.72603 0.53647 1.00000
Se7 Se 0.75000 0.77397 0.03647 1.00000
Se8 Se 0.25000 0.22603 0.96353 1.00000
Se9 Se 0.75000 0.48005 0.33488 1.00000
Se10 Se 0.25000 0.51995 0.66512 1.00000
Se11 Se 0.25000 0.98005 0.16512 1.00000
Se12 Se 0.75000 0.01995 0.83488 1.00000
Se13 Se 0.25000 0.65114 0.18232 1.00000
Se14 Se 0.75000 0.34886 0.81768 1.00000
Se15 Se 0.75000 0.15114 0.31768 1.00000
Se16 Se 0.25000 0.84886 0.68232 1.00000
Se17 Se 0.25000 0.17155 0.70452 1.00000
Se18 Se 0.75000 0.82845 0.29548 1.00000
Se19 Se 0.75000 0.67155 0.79548 1.00000
Se20 Se 0.25000 0.32845 0.20452 1.00000
