CaLaMgIrO6
Alexandria ALEXAlex-ID: agm011108337 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_0_spg216
La5(IrO6)2 Ca2Ir2O7 Ca3IrO6 MgO
2024-12-23 04:08:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011108337).
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
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# CIF generated by HEAS from Alexandria entry agm011108337
data_agm011108337
_cell_length_a 5.55950
_cell_length_b 5.56614
_cell_length_c 5.59247
_cell_angle_alpha 60.44974
_cell_angle_beta 60.22893
_cell_angle_gamma 60.06360
_cell_volume 123.05349
_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
Ca1 Ca 0.24942 0.23352 0.26820 1.00000
La1 La 0.74997 0.76239 0.73719 1.00000
Mg1 Mg 0.00040 0.99967 0.99951 1.00000
Ir1 Ir 0.49937 0.50098 0.50030 1.00000
O1 O 0.69244 0.80034 0.30462 1.00000
O2 O 0.80281 0.20524 0.68871 1.00000
O3 O 0.74243 0.34771 0.16601 1.00000
O4 O 0.25814 0.64589 0.83929 1.00000
O5 O 0.20133 0.79966 0.30604 1.00000
O6 O 0.30369 0.20461 0.69015 1.00000
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