Zr5Mn3
Alexandria ALEXAlex-ID: agm009397207 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5_1643_spg71
ZrMn2 Zr
2024-03-17 13:59:26.286923
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009397207).
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 agm009397207
data_agm009397207
_cell_length_a 3.24411
_cell_length_b 4.81874
_cell_length_c 18.50721
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 289.31448
_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 0.74788 0.50000 0.61409 1.00000
Zr2 Zr 0.25212 0.00000 0.11409 1.00000
Zr3 Zr 0.74788 0.50000 0.38591 1.00000
Zr4 Zr 0.25212 0.00000 0.88591 1.00000
Zr5 Zr 0.75000 0.00000 0.27263 1.00000
Zr6 Zr 0.25000 0.50000 0.77263 1.00000
Zr7 Zr 0.75000 0.00000 0.72737 1.00000
Zr8 Zr 0.25000 0.50000 0.22737 1.00000
Zr9 Zr 0.25225 0.50000 0.00000 1.00000
Zr10 Zr 0.74775 0.00000 0.50000 1.00000
Mn1 Mn 0.75152 0.50000 0.11678 1.00000
Mn2 Mn 0.24848 0.00000 0.61678 1.00000
Mn3 Mn 0.75152 0.50000 0.88322 1.00000
Mn4 Mn 0.24848 0.00000 0.38322 1.00000
Mn5 Mn 0.75242 0.00000 0.00000 1.00000
Mn6 Mn 0.24758 0.50000 0.50000 1.00000
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