Tc2Pd2N5
Alexandria ALEXAlex-ID: agm009440195 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_198_spg46
TcPdN2 N2
2024-06-24 11:47:50.483401
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009440195).
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 agm009440195
data_agm009440195
_cell_length_a 8.18683
_cell_length_b 8.18683
_cell_length_c 8.18683
_cell_angle_alpha 143.57310
_cell_angle_beta 134.50015
_cell_angle_gamma 59.63371
_cell_volume 230.17151
_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
Tc1 Tc 0.00631 0.00000 0.00631 1.00000
Tc2 Tc 0.50631 0.50000 0.00631 1.00000
Tc3 Tc 0.22715 0.27603 0.00318 1.00000
Tc4 Tc 0.72715 0.72397 0.95112 1.00000
Pd1 Pd 0.74929 0.16090 0.60253 1.00000
Pd2 Pd 0.44163 0.83910 0.58838 1.00000
Pd3 Pd 0.24929 0.64675 0.58838 1.00000
Pd4 Pd 0.94163 0.35325 0.60253 1.00000
N1 N 0.14057 0.70884 0.92033 1.00000
N2 N 0.21149 0.29116 0.43173 1.00000
N3 N 0.64057 0.72024 0.43173 1.00000
N4 N 0.71149 0.27976 0.92033 1.00000
N5 N 0.08672 0.98192 0.79717 1.00000
N6 N 0.81526 0.01808 0.10481 1.00000
N7 N 0.58672 0.78955 0.10481 1.00000
N8 N 0.31526 0.21045 0.79717 1.00000
N9 N 0.98564 0.53324 0.01888 1.00000
N10 N 0.48564 0.46676 0.45240 1.00000
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