Hf4AsSe5
Alexandria ALEXAlex-ID: agm006110101 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_9_spg12
HfAs HfSe2 HfSe
2023-10-10 17:20:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006110101).
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
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# CIF generated by HEAS from Alexandria entry agm006110101
data_agm006110101
_cell_length_a 3.75977
_cell_length_b 7.68086
_cell_length_c 8.44352
_cell_angle_alpha 101.42577
_cell_angle_beta 102.86428
_cell_angle_gamma 90.00000
_cell_volume 232.75472
_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 0.66507 0.07791 0.33015 1.00000
Hf2 Hf 0.00186 0.23990 0.00371 1.00000
Hf3 Hf 0.33493 0.92209 0.66985 1.00000
Hf4 Hf 0.99814 0.76010 0.99629 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.16613 0.32686 0.33226 1.00000
Se2 Se 0.16891 0.81930 0.33782 1.00000
Se3 Se 0.83109 0.18070 0.66218 1.00000
Se4 Se 0.50000 0.50000 0.00000 1.00000
Se5 Se 0.83387 0.67314 0.66774 1.00000
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