MgZr2N3
Alexandria ALEXAlex-ID: agm033765071 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
MgZrN2 MgZr3N4
2024-12-11 03:26:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033765071).
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 agm033765071
data_agm033765071
_cell_length_a 10.70033
_cell_length_b 10.20615
_cell_length_c 5.57975
_cell_angle_alpha 79.47631
_cell_angle_beta 69.68084
_cell_angle_gamma 30.84285
_cell_volume 284.39028
_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
Mg1 Mg 0.91719 0.91719 0.08281 1.00000
Mg2 Mg 0.33281 0.33281 0.16719 1.00000
Mg3 Mg 0.16719 0.16719 0.33281 1.00000
Mg4 Mg 0.08281 0.08281 0.91719 1.00000
Zr1 Zr 0.00184 0.00184 0.49816 1.00000
Zr2 Zr 0.41469 0.41469 0.58531 1.00000
Zr3 Zr 0.83531 0.83531 0.66469 1.00000
Zr4 Zr 0.24816 0.24816 0.75184 1.00000
Zr5 Zr 0.75184 0.75184 0.24816 1.00000
Zr6 Zr 0.66469 0.66469 0.83531 1.00000
Zr7 Zr 0.58531 0.58531 0.41469 1.00000
Zr8 Zr 0.49816 0.49816 0.00184 1.00000
N1 N 0.66565 0.16739 0.83275 1.00000
N2 N 0.16739 0.66565 0.33421 1.00000
N3 N 0.58435 0.08261 0.41725 1.00000
N4 N 0.08261 0.58435 0.91579 1.00000
N5 N 0.50237 0.99763 0.99763 1.00000
N6 N 0.99763 0.50237 0.50237 1.00000
N7 N 0.91579 0.41725 0.08261 1.00000
N8 N 0.41725 0.91579 0.58435 1.00000
N9 N 0.33421 0.83275 0.16739 1.00000
N10 N 0.83275 0.33421 0.66565 1.00000
N11 N 0.74763 0.25237 0.25237 1.00000
N12 N 0.25237 0.74763 0.74763 1.00000
