Tm2MgZrN4
Alexandria ALEXAlex-ID: agm039911706 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_1530_spg12
TmN MgZrN2
2024-11-10 12:24:48.487255
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm039911706).
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 agm039911706
data_agm039911706
_cell_length_a 5.76037
_cell_length_b 5.76037
_cell_length_c 11.47065
_cell_angle_alpha 79.79638
_cell_angle_beta 79.79638
_cell_angle_gamma 33.61237
_cell_volume 207.06025
_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
Tm1 Tm 0.37729 0.37729 0.94092 1.00000
Tm2 Tm 0.62275 0.62275 0.56698 1.00000
Tm3 Tm 0.62271 0.62271 0.05908 1.00000
Tm4 Tm 0.37725 0.37725 0.43302 1.00000
Mg1 Mg 0.87264 0.87264 0.18352 1.00000
Mg2 Mg 0.12736 0.12736 0.81648 1.00000
Zr1 Zr 0.13094 0.13094 0.30417 1.00000
Zr2 Zr 0.86906 0.86906 0.69583 1.00000
N1 N 0.25195 0.25195 0.62797 1.00000
N2 N 0.24660 0.24660 0.13024 1.00000
N3 N 0.74805 0.74805 0.37203 1.00000
N4 N 0.75340 0.75340 0.86976 1.00000
N5 N 0.00000 0.00000 0.00000 1.00000
N6 N 0.00000 0.00000 0.50000 1.00000
N7 N 0.51426 0.51426 0.25560 1.00000
N8 N 0.48574 0.48574 0.74440 1.00000
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