Hf4PSe
Alexandria ALEXAlex-ID: agm003753166 · Space group: I4_1md (#109)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_22_spg109
Hf3P HfSe
2022-04-18 21:01:15.197572
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003753166).
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 agm003753166
data_agm003753166
_cell_length_a 7.03955
_cell_length_b 7.03955
_cell_length_c 7.03955
_cell_angle_alpha 105.76274
_cell_angle_beta 105.76274
_cell_angle_gamma 117.17380
_cell_volume 264.85597
_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
Hf1 Hf 0.26273 0.96361 0.70088 1.00000
Hf2 Hf 0.73729 0.44883 0.71154 1.00000
Hf3 Hf 0.71361 0.51273 0.20088 1.00000
Hf4 Hf 0.19883 0.98729 0.21154 1.00000
Hf5 Hf 0.31186 0.51273 0.79912 1.00000
Hf6 Hf 0.77575 0.98729 0.78846 1.00000
Hf7 Hf 0.73729 0.02575 0.28846 1.00000
Hf8 Hf 0.26273 0.56186 0.29912 1.00000
P1 P 0.75579 0.75579 0.00000 1.00000
P2 P 0.50579 0.00579 0.50000 1.00000
Se1 Se 0.24414 0.24414 0.00000 1.00000
Se2 Se 0.99414 0.49414 0.50000 1.00000
Get direct link