Mn3(H4Ir)2
Alexandria ALEXAlex-ID: agm006409336 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_40_spg12
MnH2 Mn3Ir5 H2
2024-02-29 18:30:31.978846
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409336).
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 agm006409336
data_agm006409336
_cell_length_a 4.76931
_cell_length_b 4.76931
_cell_length_c 4.97798
_cell_angle_alpha 76.13445
_cell_angle_beta 76.13445
_cell_angle_gamma 65.51383
_cell_volume 98.77437
_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 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.74678 0.25322 0.00000 1.00000
Mn3 Mn 0.25322 0.74678 0.00000 1.00000
H1 H 0.35901 0.35901 0.92427 1.00000
H2 H 0.64099 0.64099 0.07573 1.00000
H3 H 0.90923 0.90923 0.86607 1.00000
H4 H 0.09077 0.09077 0.13393 1.00000
H5 H 0.51672 0.91733 0.70028 1.00000
H6 H 0.91733 0.51672 0.70028 1.00000
H7 H 0.08267 0.48328 0.29972 1.00000
H8 H 0.48328 0.08267 0.29972 1.00000
Ir1 Ir 0.67936 0.67936 0.40279 1.00000
Ir2 Ir 0.32064 0.32064 0.59721 1.00000
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