KAs4H7
Alexandria ALEXAlex-ID: agm007337996 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_684_spg1
AsH9 AsH K3As7
2024-02-09 13:50:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007337996).
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 agm007337996
data_agm007337996
_cell_length_a 6.69994
_cell_length_b 6.29391
_cell_length_c 6.66562
_cell_angle_alpha 62.05143
_cell_angle_beta 77.28270
_cell_angle_gamma 69.92013
_cell_volume 232.61086
_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 0.74598 0.03018 0.16356 1.00000
As1 As 0.70251 0.51880 0.64506 1.00000
As2 As 0.21829 0.53205 0.31224 1.00000
As3 As 0.15529 0.20419 0.24522 1.00000
As4 As 0.72106 0.80168 0.79424 1.00000
H1 H 0.33612 0.98299 0.38574 1.00000
H2 H 0.96746 0.72503 0.77858 1.00000
H3 H 0.72314 0.04968 0.57534 1.00000
H4 H 0.30123 0.26179 0.02261 1.00000
H5 H 0.45933 0.57115 0.70938 1.00000
H6 H 0.20548 0.37810 0.57183 1.00000
H7 H 0.46412 0.44437 0.29620 1.00000
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