Er2Sc4Se9
Alexandria ALEXAlex-ID: agm005642086 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
Sc2Se3 Er2Se3
2023-06-16 23:27:56.462338
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642086).
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 agm005642086
data_agm005642086
_cell_length_a 6.89549
_cell_length_b 6.89597
_cell_length_c 18.82361
_cell_angle_alpha 89.99917
_cell_angle_beta 90.00590
_cell_angle_gamma 60.00343
_cell_volume 775.19106
_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 0.99965 0.00011 0.34752 1.00000
Er2 Er 0.99972 0.99988 0.15244 1.00000
Er3 Er 0.00035 0.99989 0.65248 1.00000
Er4 Er 0.00028 0.00012 0.84756 1.00000
Sc1 Sc 0.33343 0.33336 0.99042 1.00000
Sc2 Sc 0.33325 0.33335 0.49040 1.00000
Sc3 Sc 0.66657 0.66664 0.00958 1.00000
Sc4 Sc 0.33293 0.33333 0.17777 1.00000
Sc5 Sc 0.66675 0.66665 0.50960 1.00000
Sc6 Sc 0.66630 0.66668 0.32216 1.00000
Sc7 Sc 0.33370 0.33332 0.67784 1.00000
Sc8 Sc 0.66707 0.66667 0.82223 1.00000
Se1 Se 0.00019 0.32055 0.74999 1.00000
Se2 Se 0.32071 0.67944 0.75009 1.00000
Se3 Se 0.67983 0.99998 0.75002 1.00000
Se4 Se 0.99981 0.67945 0.25001 1.00000
Se5 Se 0.67929 0.32056 0.24991 1.00000
Se6 Se 0.32017 0.00002 0.24998 1.00000
Se7 Se 0.65134 0.97980 0.41705 1.00000
Se8 Se 0.97959 0.36868 0.41707 1.00000
Se9 Se 0.36831 0.65181 0.41713 1.00000
Se10 Se 0.63106 0.02011 0.08296 1.00000
Se11 Se 0.34824 0.63137 0.08290 1.00000
Se12 Se 0.02015 0.34802 0.08279 1.00000
Se13 Se 0.34866 0.02020 0.58295 1.00000
Se14 Se 0.02041 0.63132 0.58293 1.00000
Se15 Se 0.63169 0.34819 0.58287 1.00000
Se16 Se 0.36894 0.97989 0.91704 1.00000
Se17 Se 0.65176 0.36863 0.91710 1.00000
Se18 Se 0.97985 0.65198 0.91721 1.00000
