Ta2V3PdN6
Alexandria ALEXAlex-ID: agm035009708 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Ta5N6 TaPd8 Ta3N5 VN
2024-10-15 13:30:29.855274
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035009708).
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 agm035009708
data_agm035009708
_cell_length_a 6.82575
_cell_length_b 6.82575
_cell_length_c 6.22386
_cell_angle_alpha 75.92845
_cell_angle_beta 75.92845
_cell_angle_gamma 25.98770
_cell_volume 123.04163
_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 0.15169 0.15169 0.68840 1.00000
Ta2 Ta 0.84831 0.84831 0.31160 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
V2 V 0.15325 0.15325 0.22500 1.00000
V3 V 0.84675 0.84675 0.77500 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
N1 N 0.68523 0.68523 0.89878 1.00000
N2 N 0.33388 0.33388 0.57001 1.00000
N3 N 0.31477 0.31477 0.10122 1.00000
N4 N 0.00520 0.00520 0.27082 1.00000
N5 N 0.99480 0.99480 0.72918 1.00000
N6 N 0.66612 0.66612 0.42999 1.00000
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