Sr3As(BrO)3
Alexandria ALEXAlex-ID: agm008948009 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D3_2_spg62
Sr3As(BrO)3
2024-11-02 15:31:00.286053
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008948009).
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 agm008948009
data_agm008948009
_cell_length_a 6.86467
_cell_length_b 11.14488
_cell_length_c 13.21034
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1010.66960
_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 0.61129 0.56548 0.37669 1.00000
Sr2 Sr 0.10886 0.75000 0.50352 1.00000
Sr3 Sr 0.11129 0.56548 0.12331 1.00000
Sr4 Sr 0.61129 0.93452 0.37669 1.00000
Sr5 Sr 0.88871 0.43452 0.87669 1.00000
Sr6 Sr 0.89114 0.25000 0.49648 1.00000
Sr7 Sr 0.38871 0.06548 0.62331 1.00000
Sr8 Sr 0.88871 0.06548 0.87669 1.00000
Sr9 Sr 0.38871 0.43452 0.62331 1.00000
Sr10 Sr 0.60886 0.75000 0.99648 1.00000
Sr11 Sr 0.11129 0.93452 0.12331 1.00000
Sr12 Sr 0.39114 0.25000 0.00352 1.00000
As1 As 0.58015 0.75000 0.57730 1.00000
As2 As 0.08015 0.75000 0.92270 1.00000
As3 As 0.41985 0.25000 0.42270 1.00000
As4 As 0.91985 0.25000 0.07730 1.00000
Br1 Br 0.46216 0.53325 0.85309 1.00000
Br2 Br 0.69407 0.25000 0.70930 1.00000
Br3 Br 0.53784 0.03325 0.14691 1.00000
Br4 Br 0.19407 0.25000 0.79070 1.00000
Br5 Br 0.03784 0.46675 0.35309 1.00000
Br6 Br 0.30593 0.75000 0.29070 1.00000
Br7 Br 0.96216 0.53325 0.64691 1.00000
Br8 Br 0.96216 0.96675 0.64691 1.00000
Br9 Br 0.03784 0.03325 0.35309 1.00000
Br10 Br 0.46216 0.96675 0.85309 1.00000
Br11 Br 0.80593 0.75000 0.20930 1.00000
Br12 Br 0.53784 0.46675 0.14691 1.00000
O1 O 0.57788 0.37201 0.46475 1.00000
O2 O 0.92212 0.87201 0.96475 1.00000
O3 O 0.42212 0.62799 0.53525 1.00000
O4 O 0.07788 0.12799 0.03525 1.00000
O5 O 0.25576 0.25000 0.53182 1.00000
O6 O 0.74424 0.75000 0.46818 1.00000
O7 O 0.24424 0.75000 0.03182 1.00000
O8 O 0.42212 0.87201 0.53525 1.00000
O9 O 0.07788 0.37201 0.03525 1.00000
O10 O 0.92212 0.62799 0.96475 1.00000
O11 O 0.75576 0.25000 0.96818 1.00000
O12 O 0.57788 0.12799 0.46475 1.00000
