Cr3HIr
Alexandria ALEXAlex-ID: agm005753022 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1191_spg44
CrH Cr CrIr
2023-07-07 17:48:28.718940
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753022).
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 agm005753022
data_agm005753022
_cell_length_a 4.31587
_cell_length_b 4.60863
_cell_length_c 6.15027
_cell_angle_alpha 68.03041
_cell_angle_beta 69.46382
_cell_angle_gamma 90.02392
_cell_volume 105.00971
_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
Cr1 Cr 0.34639 0.45573 0.24894 1.00000
Cr2 Cr 0.09226 0.23051 0.75669 1.00000
Cr3 Cr 0.98006 0.61161 0.98112 1.00000
Cr4 Cr 0.84640 0.86140 0.24880 1.00000
Cr5 Cr 0.59261 0.57908 0.75652 1.00000
Cr6 Cr 0.48008 0.97271 0.98094 1.00000
H1 H 0.22243 0.28451 0.99702 1.00000
H2 H 0.72237 0.28407 0.99685 1.00000
Ir1 Ir 0.72482 0.21832 0.49193 1.00000
Ir2 Ir 0.22493 0.85581 0.49179 1.00000
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