Er2TaN3
Alexandria ALEXAlex-ID: agm005759587 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
TaN ErN
2023-08-23 20:28:29.606309
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759587).
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 agm005759587
data_agm005759587
_cell_length_a 5.71975
_cell_length_b 5.71975
_cell_length_c 10.38562
_cell_angle_alpha 100.60170
_cell_angle_beta 100.60169
_cell_angle_gamma 109.38269
_cell_volume 303.84241
_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
Er1 Er 0.99886 0.49886 0.99771 1.00000
Er2 Er 0.41727 0.41727 0.83453 1.00000
Er3 Er 0.83273 0.33273 0.66547 1.00000
Er4 Er 0.25114 0.25114 0.50229 1.00000
Er5 Er 0.74886 0.74886 0.49771 1.00000
Er6 Er 0.66727 0.16727 0.33453 1.00000
Er7 Er 0.58273 0.58273 0.16547 1.00000
Er8 Er 0.50114 0.00114 0.00229 1.00000
Ta1 Ta 0.91667 0.91667 0.83335 1.00000
Ta2 Ta 0.33333 0.83333 0.66665 1.00000
Ta3 Ta 0.16667 0.66667 0.33335 1.00000
Ta4 Ta 0.08333 0.08333 0.16665 1.00000
N1 N 0.16528 0.68414 0.82642 1.00000
N2 N 0.66114 0.14228 0.82642 1.00000
N3 N 0.08472 0.06586 0.67358 1.00000
N4 N 0.58886 0.60772 0.67358 1.00000
N5 N 0.02120 0.52120 0.50000 1.00000
N6 N 0.47880 0.97880 0.50000 1.00000
N7 N 0.39228 0.41114 0.32642 1.00000
N8 N 0.93414 0.91528 0.32642 1.00000
N9 N 0.85772 0.33886 0.17358 1.00000
N10 N 0.31586 0.83472 0.17358 1.00000
N11 N 0.22880 0.22880 1.00000 1.00000
N12 N 0.77120 0.77120 0.00000 1.00000
