TmTa2N3
Alexandria ALEXAlex-ID: agm043369237 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Tm5TaN6 TaN
2024-10-22 11:17:45.206637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043369237).
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 agm043369237
data_agm043369237
_cell_length_a 10.62395
_cell_length_b 10.14550
_cell_length_c 5.53240
_cell_angle_alpha 79.38939
_cell_angle_beta 69.82391
_cell_angle_gamma 30.78671
_cell_volume 278.57122
_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
Tm1 Tm 0.91644 0.91644 0.08356 1.00000
Tm2 Tm 0.33356 0.33356 0.16644 1.00000
Tm3 Tm 0.16644 0.16644 0.33356 1.00000
Tm4 Tm 0.08356 0.08356 0.91644 1.00000
Ta1 Ta 0.99851 0.99851 0.50149 1.00000
Ta2 Ta 0.42464 0.42464 0.57536 1.00000
Ta3 Ta 0.82536 0.82536 0.67464 1.00000
Ta4 Ta 0.25149 0.25149 0.74851 1.00000
Ta5 Ta 0.74851 0.74851 0.25149 1.00000
Ta6 Ta 0.67464 0.67464 0.82536 1.00000
Ta7 Ta 0.57536 0.57536 0.42464 1.00000
Ta8 Ta 0.50149 0.50149 0.99851 1.00000
N1 N 0.16343 0.67063 0.35295 1.00000
N2 N 0.67063 0.16343 0.81299 1.00000
N3 N 0.08657 0.57937 0.89705 1.00000
N4 N 0.57937 0.08657 0.43701 1.00000
N5 N 0.99784 0.50216 0.50216 1.00000
N6 N 0.50216 0.99784 0.99784 1.00000
N7 N 0.43701 0.89705 0.57937 1.00000
N8 N 0.89705 0.43701 0.08657 1.00000
N9 N 0.81299 0.35295 0.67063 1.00000
N10 N 0.35295 0.81299 0.16343 1.00000
N11 N 0.25216 0.74784 0.74784 1.00000
N12 N 0.74784 0.25216 0.25216 1.00000
