MnHIr3
Alexandria ALEXAlex-ID: agm006603852 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5_spg127
H2 MnIr3
2024-07-09 23:24:47.966011
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006603852).
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 agm006603852
data_agm006603852
_cell_length_a 5.51559
_cell_length_b 4.42052
_cell_length_c 4.81338
_cell_angle_alpha 90.00677
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 117.35873
_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
Mn1 Mn 0.25000 0.24063 0.15630 1.00000
Mn2 Mn 0.75000 0.75937 0.84370 1.00000
H1 H 0.25000 0.48077 0.47784 1.00000
H2 H 0.75000 0.51923 0.52216 1.00000
Ir1 Ir 0.50081 0.75628 0.32418 1.00000
Ir2 Ir 0.49919 0.24372 0.67582 1.00000
Ir3 Ir 0.99919 0.75628 0.32418 1.00000
Ir4 Ir 0.00081 0.24372 0.67582 1.00000
Ir5 Ir 0.25000 0.75297 0.84354 1.00000
Ir6 Ir 0.75000 0.24703 0.15646 1.00000
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