Sr12H2Ir5
Alexandria ALEXAlex-ID: agm006377366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_31_spg12
Sr2H4Ir Sr4Ir SrIr
2024-02-24 06:25:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006377366).
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 agm006377366
data_agm006377366
_cell_length_a 9.21081
_cell_length_b 9.21081
_cell_length_c 9.51694
_cell_angle_alpha 75.43079
_cell_angle_beta 75.43079
_cell_angle_gamma 50.00453
_cell_volume 594.24748
_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 0.98385 0.98385 0.80148 1.00000
Sr2 Sr 0.56180 0.08979 0.09888 1.00000
Sr3 Sr 0.08979 0.56180 0.09888 1.00000
Sr4 Sr 0.60339 0.09707 0.56596 1.00000
Sr5 Sr 0.09707 0.60339 0.56596 1.00000
Sr6 Sr 0.49849 0.49849 0.22087 1.00000
Sr7 Sr 0.50151 0.50151 0.77913 1.00000
Sr8 Sr 0.39661 0.90293 0.43404 1.00000
Sr9 Sr 0.90293 0.39661 0.43404 1.00000
Sr10 Sr 0.43820 0.91021 0.90112 1.00000
Sr11 Sr 0.91021 0.43820 0.90112 1.00000
Sr12 Sr 0.01615 0.01615 0.19852 1.00000
H1 H 0.26179 0.73821 0.00000 1.00000
H2 H 0.73821 0.26179 0.00000 1.00000
Ir1 Ir 0.31263 0.31263 0.34687 1.00000
Ir2 Ir 0.32038 0.32038 0.84222 1.00000
Ir3 Ir 0.00000 0.00000 0.50000 1.00000
Ir4 Ir 0.67962 0.67962 0.15778 1.00000
Ir5 Ir 0.68737 0.68737 0.65313 1.00000
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