Zr2Mn7H
Alexandria ALEXAlex-ID: agm007639411 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_266_spg139
ZrMn12 ZrMn2 ZrH2
2025-04-29 19:12:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007639411).
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 agm007639411
data_agm007639411
_cell_length_a 5.14236
_cell_length_b 5.16368
_cell_length_c 6.27755
_cell_angle_alpha 92.97042
_cell_angle_beta 112.65584
_cell_angle_gamma 118.54900
_cell_volume 129.27540
_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 0.58602 0.78734 0.37541 1.00000
Zr2 Zr 0.41398 0.21266 0.62459 1.00000
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.94151 0.69303 0.15112 1.00000
Mn3 Mn 0.95081 0.22155 0.17799 1.00000
Mn4 Mn 0.45627 0.20332 0.15840 1.00000
Mn5 Mn 0.54373 0.79668 0.84160 1.00000
Mn6 Mn 0.04919 0.77845 0.82201 1.00000
Mn7 Mn 0.05849 0.30697 0.84888 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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