Ta2Mo(PbN2)3
Alexandria ALEXAlex-ID: agm045555346 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Ta3N5 MoN2 Pb PbN2
2024-10-15 02:08:53.925108
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045555346).
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 agm045555346
data_agm045555346
_cell_length_a 5.46662
_cell_length_b 5.46662
_cell_length_c 7.19483
_cell_angle_alpha 82.70239
_cell_angle_beta 82.70239
_cell_angle_gamma 120.02260
_cell_volume 180.04960
_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
Ta1 Ta 0.66693 0.33307 0.00000 1.00000
Ta2 Ta 0.33307 0.66693 0.00000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.83358 0.16642 0.50000 1.00000
Pb2 Pb 0.16642 0.83358 0.50000 1.00000
Pb3 Pb 0.50000 0.50000 0.50000 1.00000
N1 N 0.61683 0.94857 0.15388 1.00000
N2 N 0.72073 0.72073 0.84688 1.00000
N3 N 0.38317 0.05143 0.84612 1.00000
N4 N 0.94857 0.61683 0.15388 1.00000
N5 N 0.27927 0.27927 0.15312 1.00000
N6 N 0.05143 0.38317 0.84612 1.00000
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