Ho2Pa2Se2S5
Alexandria ALEXAlex-ID: agm004487481 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C2D5_6_spg139
Ho2S3 PaSeS
2022-06-17 09:50:59.347370
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487481).
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 agm004487481
data_agm004487481
_cell_length_a 5.31128
_cell_length_b 5.31128
_cell_length_c 12.30888
_cell_angle_alpha 102.45954
_cell_angle_beta 102.45954
_cell_angle_gamma 90.00000
_cell_volume 330.67258
_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
Ho1 Ho 0.34108 0.34108 0.68216 1.00000
Ho2 Ho 0.65892 0.65892 0.31784 1.00000
Pa1 Pa 0.11114 0.11114 0.22228 1.00000
Pa2 Pa 0.88886 0.88886 0.77772 1.00000
Se1 Se 0.22627 0.22627 0.45253 1.00000
Se2 Se 0.77373 0.77373 0.54747 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.61864 0.11864 0.23728 1.00000
S3 S 0.88136 0.38136 0.76272 1.00000
S4 S 0.11864 0.61864 0.23728 1.00000
S5 S 0.38136 0.88136 0.76272 1.00000
Get direct link