ZrMn4N5
Alexandria ALEXAlex-ID: agm066487344 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_457_spg12
MnN ZrN
2024-10-14 23:43:09.241737
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066487344).
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 agm066487344
data_agm066487344
_cell_length_a 10.71253
_cell_length_b 10.71253
_cell_length_c 10.71253
_cell_angle_alpha 163.52214
_cell_angle_beta 163.52214
_cell_angle_gamma 23.38496
_cell_volume 98.88489
_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 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.39408 0.39408 0.00000 1.00000
Mn2 Mn 0.79807 0.79807 0.00000 1.00000
Mn3 Mn 0.20193 0.20193 0.00000 1.00000
Mn4 Mn 0.60592 0.60592 0.00000 1.00000
N1 N 0.10667 0.10667 0.00000 1.00000
N2 N 0.50000 0.50000 0.00000 1.00000
N3 N 0.89333 0.89333 0.00000 1.00000
N4 N 0.29760 0.29760 0.00000 1.00000
N5 N 0.70240 0.70240 0.00000 1.00000
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