Ca4MgIr
Alexandria ALEXAlex-ID: agm005808646 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_180_spg2
Ca5Ir CaMg2 CaMg2Ir
2023-07-29 06:42:40.084595
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808646).
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 agm005808646
data_agm005808646
_cell_length_a 6.29131
_cell_length_b 8.28557
_cell_length_c 8.28557
_cell_angle_alpha 112.07353
_cell_angle_beta 100.94214
_cell_angle_gamma 100.94212
_cell_volume 376.43413
_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 0.86593 0.65347 0.80432 1.00000
Ca2 Ca 0.05603 0.94112 0.27056 1.00000
Ca3 Ca 0.63407 0.19568 0.34653 1.00000
Ca4 Ca 0.44397 0.72944 0.05888 1.00000
Ca5 Ca 0.55603 0.27056 0.94112 1.00000
Ca6 Ca 0.36593 0.80432 0.65347 1.00000
Ca7 Ca 0.94397 0.05888 0.72944 1.00000
Ca8 Ca 0.13407 0.34653 0.19568 1.00000
Mg1 Mg 0.75000 0.62435 0.37565 1.00000
Mg2 Mg 0.25000 0.37565 0.62435 1.00000
Ir1 Ir 0.25000 0.99954 0.00046 1.00000
Ir2 Ir 0.75000 0.00046 0.99954 1.00000
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