PmIrO6
Alexandria ALEXAlex-ID: agm005817366 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_27_spg2
PmIrO4 IrO3 PmO8
2023-07-25 01:13:22.067285
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005817366).
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 agm005817366
data_agm005817366
_cell_length_a 5.78030
_cell_length_b 3.93662
_cell_length_c 5.31949
_cell_angle_alpha 90.52875
_cell_angle_beta 99.74248
_cell_angle_gamma 123.55672
_cell_volume 98.63467
_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
Pm1 Pm 0.50000 0.00000 0.50000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
O1 O 0.34044 0.37024 0.25249 1.00000
O2 O 0.95274 0.61234 0.26570 1.00000
O3 O 0.20643 0.82401 0.82871 1.00000
O4 O 0.04726 0.38766 0.73430 1.00000
O5 O 0.65956 0.62976 0.74751 1.00000
O6 O 0.79357 0.17599 0.17129 1.00000
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