SrNiAsClO4
Alexandria ALEXAlex-ID: agm011099790 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE4_24_spg19
Ni3(AsO4)2 Sr5As3ClO12 NiCl2
2024-08-24 23:51:32.927221
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011099790).
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 agm011099790
data_agm011099790
_cell_length_a 7.09716
_cell_length_b 7.97103
_cell_length_c 9.07803
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 513.55922
_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
Sr1 Sr 0.38352 0.00897 0.78328 1.00000
Sr2 Sr 0.11648 0.99103 0.28328 1.00000
Sr3 Sr 0.88352 0.49103 0.21672 1.00000
Sr4 Sr 0.61648 0.50897 0.71672 1.00000
Ni1 Ni 0.87110 0.96446 0.64817 1.00000
Ni2 Ni 0.37110 0.53554 0.35183 1.00000
Ni3 Ni 0.12890 0.46446 0.85183 1.00000
Ni4 Ni 0.62890 0.03554 0.14817 1.00000
As1 As 0.38084 0.69211 0.07933 1.00000
As2 As 0.88084 0.80789 0.92067 1.00000
As3 As 0.11916 0.30789 0.57933 1.00000
As4 As 0.61916 0.19211 0.42067 1.00000
Cl1 Cl 0.35846 0.73595 0.54121 1.00000
Cl2 Cl 0.14154 0.26405 0.04121 1.00000
Cl3 Cl 0.64154 0.23595 0.95879 1.00000
Cl4 Cl 0.85846 0.76405 0.45879 1.00000
O1 O 0.14797 0.39398 0.40779 1.00000
O2 O 0.94638 0.40177 0.68362 1.00000
O3 O 0.69332 0.82999 0.79826 1.00000
O4 O 0.91186 0.59480 0.94460 1.00000
O5 O 0.30668 0.32999 0.70174 1.00000
O6 O 0.58814 0.40520 0.44460 1.00000
O7 O 0.35203 0.60601 0.90779 1.00000
O8 O 0.55362 0.59823 0.18362 1.00000
O9 O 0.80668 0.17001 0.29826 1.00000
O10 O 0.05362 0.90177 0.81638 1.00000
O11 O 0.41186 0.90520 0.05540 1.00000
O12 O 0.85203 0.89399 0.09221 1.00000
O13 O 0.44638 0.09823 0.31638 1.00000
O14 O 0.64797 0.10601 0.59221 1.00000
O15 O 0.08814 0.09480 0.55540 1.00000
O16 O 0.19332 0.67001 0.20174 1.00000
