KAs4H7
Alexandria ALEXAlex-ID: agm007335580 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_866_spg1
AsH9 AsH K3As7
2024-02-10 17:19:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007335580).
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 agm007335580
data_agm007335580
_cell_length_a 4.49512
_cell_length_b 7.68878
_cell_length_c 7.52338
_cell_angle_alpha 82.51084
_cell_angle_beta 119.22371
_cell_angle_gamma 103.65859
_cell_volume 220.47492
_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
K1 K 0.16165 0.23257 0.34810 1.00000
As1 As 0.55654 0.85932 0.35176 1.00000
As2 As 0.99157 0.41022 0.67930 1.00000
As3 As 0.36395 0.20033 0.89921 1.00000
As4 As 0.28083 0.61609 0.06705 1.00000
H1 H 0.27618 0.05415 0.74725 1.00000
H2 H 0.58053 0.69215 0.01806 1.00000
H3 H 0.05534 0.74558 0.91843 1.00000
H4 H 0.07608 0.09135 0.94882 1.00000
H5 H 0.66497 0.72484 0.53216 1.00000
H6 H 0.20258 0.84630 0.34527 1.00000
H7 H 0.28978 0.52709 0.64459 1.00000
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