La2ThN4
Alexandria ALEXAlex-ID: agm003462529 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_907_spg5
LaN2 Th3N4 LaN
2022-05-02 13:15:37.440391
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003462529).
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 agm003462529
data_agm003462529
_cell_length_a 6.65646
_cell_length_b 6.65646
_cell_length_c 6.65646
_cell_angle_alpha 107.06447
_cell_angle_beta 114.40003
_cell_angle_gamma 107.06447
_cell_volume 225.77223
_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
La1 La 0.87500 0.11256 0.48756 1.00000
La2 La 0.51244 0.38744 0.62500 1.00000
La3 La 0.37500 0.88744 0.76244 1.00000
La4 La 0.23756 0.61256 0.12500 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.75000 0.50000 0.25000 1.00000
N1 N 0.09689 0.88186 0.35082 1.00000
N2 N 0.64918 0.74607 0.53104 1.00000
N3 N 0.96503 0.61814 0.71896 1.00000
N4 N 0.28104 0.24607 0.89918 1.00000
N5 N 0.65311 0.75393 0.03497 1.00000
N6 N 0.78497 0.25393 0.90311 1.00000
N7 N 0.46896 0.11814 0.21503 1.00000
N8 N 0.10082 0.38186 0.34689 1.00000
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