BaSr3Ir
Alexandria ALEXAlex-ID: agm003147262 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1645_spg31
Ba6Ir SrIr Sr4Ir
2016-03-11 05:21:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003147262).
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 agm003147262
data_agm003147262
_cell_length_a 7.09976
_cell_length_b 7.51340
_cell_length_c 8.59381
_cell_angle_alpha 90.02350
_cell_angle_beta 90.00002
_cell_angle_gamma 89.99725
_cell_volume 458.42218
_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 0.90793 0.78690 0.50600 1.00000
Sr2 Sr 0.40760 0.09577 0.00584 1.00000
Sr3 Sr 0.40790 0.09581 0.50626 1.00000
Sr4 Sr 0.41776 0.62998 0.75578 1.00000
Sr5 Sr 0.90763 0.78695 0.00641 1.00000
Sr6 Sr 0.91808 0.25276 0.25648 1.00000
Ir1 Ir 0.65959 0.94286 0.75613 1.00000
Ir2 Ir 0.15972 0.93976 0.25614 1.00000
Ba1 Ba 0.89415 0.26655 0.75646 1.00000
Ba2 Ba 0.39452 0.61622 0.25580 1.00000
Get direct link