Er3(PSe)2
Alexandria ALEXAlex-ID: agm003308541 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_217_spg2
ErPSe ErP Er2Se3
2022-02-03 20:44:14.342243
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003308541).
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 agm003308541
data_agm003308541
_cell_length_a 3.97283
_cell_length_b 7.04080
_cell_length_c 7.99713
_cell_angle_alpha 120.46599
_cell_angle_beta 104.38232
_cell_angle_gamma 90.00000
_cell_volume 184.62995
_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 0.50000 0.00000 1.00000
Er2 Er 0.27243 0.77557 0.54485 1.00000
Er3 Er 0.72757 0.22443 0.45515 1.00000
P1 P 0.63887 0.76441 0.27773 1.00000
P2 P 0.36113 0.23559 0.72227 1.00000
Se1 Se 0.87895 0.70002 0.75791 1.00000
Se2 Se 0.12105 0.29998 0.24209 1.00000
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