ZrPa2MnN4
Alexandria ALEXAlex-ID: agm004871019 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
Zr2PaN3 Pa7MnN12 Pa2N3 Mn
2022-07-18 08:49:39.283402
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004871019).
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 agm004871019
data_agm004871019
_cell_length_a 6.73357
_cell_length_b 6.73356
_cell_length_c 6.63598
_cell_angle_alpha 119.52262
_cell_angle_beta 119.52261
_cell_angle_gamma 89.95123
_cell_volume 215.87537
_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 0.50000 0.00001 1.00000
Zr2 Zr 1.00000 0.50000 0.49999 1.00000
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Pa2 Pa 0.50000 0.00000 0.50000 1.00000
Pa3 Pa 0.00000 0.00000 0.50000 1.00000
Pa4 Pa 0.50000 0.50000 1.00000 1.00000
Mn1 Mn 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.99999 0.00000 1.00000 1.00000
N1 N 0.23615 0.74379 0.98996 1.00000
N2 N 0.75621 0.26385 0.51004 1.00000
N3 N 0.24379 0.73614 0.48996 1.00000
N4 N 0.76386 0.25621 0.01004 1.00000
N5 N 0.75404 0.74595 0.00090 1.00000
N6 N 0.75405 0.74596 0.49911 1.00000
N7 N 0.24594 0.25405 0.50089 1.00000
N8 N 0.24595 0.25405 0.99911 1.00000
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