Er3PS2
Alexandria ALEXAlex-ID: agm078304064 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Er3PS2
2025-01-10 02:20:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078304064).
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 agm078304064
data_agm078304064
_cell_length_a 12.94573
_cell_length_b 12.34985
_cell_length_c 6.75790
_cell_angle_alpha 79.43793
_cell_angle_beta 69.68663
_cell_angle_gamma 30.87544
_cell_volume 504.99784
_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 0.40768 0.92329 0.58424 1.00000
Er2 Er 0.92329 0.40768 0.08479 1.00000
Er3 Er 0.08479 0.58424 0.92329 1.00000
Er4 Er 0.58424 0.08479 0.40768 1.00000
Er5 Er 0.84232 0.32671 0.66576 1.00000
Er6 Er 0.32671 0.84232 0.16521 1.00000
Er7 Er 0.16521 0.66576 0.32671 1.00000
Er8 Er 0.66576 0.16521 0.84232 1.00000
Er9 Er 0.49161 0.00839 0.00839 1.00000
Er10 Er 0.00839 0.49161 0.49161 1.00000
Er11 Er 0.75839 0.24161 0.24161 1.00000
Er12 Er 0.24161 0.75839 0.75839 1.00000
P1 P 0.08355 0.08355 0.91645 1.00000
P2 P 0.91645 0.91645 0.08355 1.00000
P3 P 0.16645 0.16645 0.33355 1.00000
P4 P 0.33355 0.33355 0.16645 1.00000
S1 S 0.25071 0.25071 0.74929 1.00000
S2 S 0.74929 0.74929 0.25071 1.00000
S3 S 0.99929 0.99929 0.50071 1.00000
S4 S 0.50071 0.50071 0.99929 1.00000
S5 S 0.41722 0.41722 0.58278 1.00000
S6 S 0.58278 0.58278 0.41722 1.00000
S7 S 0.83278 0.83278 0.66722 1.00000
S8 S 0.66722 0.66722 0.83278 1.00000
