Mg3Tl(MoN3)2
Alexandria ALEXAlex-ID: agm026453073 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_125_spg2
TlN Mg3MoN4 MgMoN2
2024-10-15 12:20:28.127093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026453073).
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 agm026453073
data_agm026453073
_cell_length_a 7.23506
_cell_length_b 7.23506
_cell_length_c 6.28077
_cell_angle_alpha 77.00334
_cell_angle_beta 77.00334
_cell_angle_gamma 24.43004
_cell_volume 132.32638
_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 0.50000 0.50000 0.00000 1.00000
Mg2 Mg 0.83329 0.83329 0.34981 1.00000
Mg3 Mg 0.16671 0.16671 0.65019 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
Mo1 Mo 0.82161 0.82161 0.86247 1.00000
Mo2 Mo 0.17839 0.17839 0.13753 1.00000
N1 N 0.32240 0.32240 0.61679 1.00000
N2 N 0.66513 0.66513 0.91267 1.00000
N3 N 0.67760 0.67760 0.38321 1.00000
N4 N 0.01735 0.01735 0.22376 1.00000
N5 N 0.98265 0.98265 0.77624 1.00000
N6 N 0.33487 0.33487 0.08733 1.00000
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