K3GaAs5
Alexandria ALEXAlex-ID: agm072407710 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_856_spg71
K2Ga2As3 K2As3 K3As7
2024-09-25 21:04:22.689055
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072407710).
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 agm072407710
data_agm072407710
_cell_length_a 4.20961
_cell_length_b 7.34449
_cell_length_c 9.56562
_cell_angle_alpha 98.69746
_cell_angle_beta 89.99338
_cell_angle_gamma 90.02946
_cell_volume 292.34345
_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 0.11081 0.11545 0.26196 1.00000
K2 K 0.61081 0.62195 0.05607 1.00000
K3 K 0.11171 0.49778 0.62417 1.00000
Ga1 Ga 0.61133 0.91787 0.71180 1.00000
As1 As 0.11113 0.85772 0.85549 1.00000
As2 As 0.11137 0.19873 0.92119 1.00000
As3 As 0.11055 0.66990 0.34094 1.00000
As4 As 0.61082 0.85669 0.43933 1.00000
As5 As 0.61149 0.26389 0.78906 1.00000
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