ZrMn3(TlN3)2
Alexandria ALEXAlex-ID: agm045304565 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_242_spg12
Zr3N4 MnN Tl TlN
2024-10-22 14:43:24.472408
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045304565).
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 agm045304565
data_agm045304565
_cell_length_a 5.49154
_cell_length_b 5.49154
_cell_length_c 5.87465
_cell_angle_alpha 80.94978
_cell_angle_beta 80.94978
_cell_angle_gamma 121.11877
_cell_volume 143.69147
_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 0.50000 1.00000
Mn1 Mn 0.84197 0.15803 0.00000 1.00000
Mn2 Mn 0.15803 0.84197 0.00000 1.00000
Mn3 Mn 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.66830 0.33170 0.50000 1.00000
Tl2 Tl 0.33170 0.66830 0.50000 1.00000
N1 N 0.60120 0.89999 0.80880 1.00000
N2 N 0.79330 0.79330 0.18416 1.00000
N3 N 0.39880 0.10001 0.19120 1.00000
N4 N 0.89999 0.60120 0.80880 1.00000
N5 N 0.20670 0.20670 0.81584 1.00000
N6 N 0.10001 0.39880 0.19120 1.00000
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