ScTa(PN3)2
Alexandria ALEXAlex-ID: agm013332045 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_13_spg15
Ta3N5 ScN P3N5
2024-12-28 07:20:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013332045).
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 agm013332045
data_agm013332045
_cell_length_a 6.70608
_cell_length_b 6.70608
_cell_length_c 5.40613
_cell_angle_alpha 74.83294
_cell_angle_beta 105.16706
_cell_angle_gamma 98.13929
_cell_volume 225.78051
_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
Sc1 Sc 0.20815 0.20815 0.25000 1.00000
Sc2 Sc 0.79185 0.79185 0.75000 1.00000
Ta1 Ta 0.61209 0.61209 0.25000 1.00000
Ta2 Ta 0.38791 0.38791 0.75000 1.00000
P1 P 0.87249 0.29373 0.77591 1.00000
P2 P 0.29373 0.87249 0.72409 1.00000
P3 P 0.12751 0.70627 0.22409 1.00000
P4 P 0.70627 0.12751 0.27591 1.00000
N1 N 0.62664 0.88217 0.31979 1.00000
N2 N 0.88217 0.62664 0.18021 1.00000
N3 N 0.37336 0.11783 0.68021 1.00000
N4 N 0.11783 0.37336 0.81979 1.00000
N5 N 0.82392 0.12936 0.58357 1.00000
N6 N 0.12936 0.82392 0.91643 1.00000
N7 N 0.17608 0.87064 0.41643 1.00000
N8 N 0.87064 0.17608 0.08357 1.00000
N9 N 0.52442 0.29099 0.15378 1.00000
N10 N 0.29099 0.52442 0.34622 1.00000
N11 N 0.47558 0.70901 0.84622 1.00000
N12 N 0.70901 0.47558 0.65378 1.00000
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