Zr2Mn6HN
Alexandria ALEXAlex-ID: agm007244010 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2216_spg2
Zr2HN Mn
2024-02-09 14:24:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007244010).
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 agm007244010
data_agm007244010
_cell_length_a 5.49069
_cell_length_b 5.49069
_cell_length_c 5.49069
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 117.04837
_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
Zr1 Zr 0.25000 0.25000 0.25000 1.00000
Zr2 Zr 0.75000 0.75000 0.75000 1.00000
Mn1 Mn 0.74959 0.25041 0.74959 1.00000
Mn2 Mn 0.74959 0.74959 0.25041 1.00000
Mn3 Mn 0.25041 0.74959 0.25041 1.00000
Mn4 Mn 0.25041 0.74959 0.74959 1.00000
Mn5 Mn 0.25041 0.25041 0.74959 1.00000
Mn6 Mn 0.74959 0.25041 0.25041 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
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