YAsClO4
Alexandria ALEXAlex-ID: agm005047321 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_69_spg12
YCl4 Cl2O YAsO4 AsCl11
2022-07-15 21:11:46.302348
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005047321).
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 agm005047321
data_agm005047321
_cell_length_a 6.47780
_cell_length_b 6.47780
_cell_length_c 6.82693
_cell_angle_alpha 79.39074
_cell_angle_beta 79.39074
_cell_angle_gamma 61.93203
_cell_volume 246.88385
_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
Y1 Y 0.29193 0.29193 0.84324 1.00000
Y2 Y 0.70807 0.70807 0.15676 1.00000
As1 As 0.64747 0.64747 0.71930 1.00000
As2 As 0.35253 0.35253 0.28070 1.00000
Cl1 Cl 0.02601 0.02601 0.13089 1.00000
Cl2 Cl 0.97399 0.97399 0.86911 1.00000
O1 O 0.27813 0.27813 0.52372 1.00000
O2 O 0.72187 0.72187 0.47628 1.00000
O3 O 0.11154 0.49785 0.14331 1.00000
O4 O 0.50868 0.50868 0.25024 1.00000
O5 O 0.50215 0.88846 0.85669 1.00000
O6 O 0.49785 0.11154 0.14331 1.00000
O7 O 0.49132 0.49132 0.74976 1.00000
O8 O 0.88846 0.50215 0.85669 1.00000
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