ThAsHN3
Alexandria ALEXAlex-ID: agm007654795 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_1247_spg8
ThN3 Th4As3N4 AsN H3N
2024-03-16 10:17:18.052104
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654795).
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 agm007654795
data_agm007654795
_cell_length_a 6.53963
_cell_length_b 6.53963
_cell_length_c 6.40211
_cell_angle_alpha 83.67472
_cell_angle_beta 83.67472
_cell_angle_gamma 59.51844
_cell_volume 234.04846
_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
Th1 Th 0.81239 0.81239 0.69145 1.00000
Th2 Th 0.19165 0.19165 0.44530 1.00000
As1 As 0.88545 0.88545 0.16042 1.00000
As2 As 0.11822 0.11822 0.88315 1.00000
H1 H 0.62187 0.21233 0.35886 1.00000
H2 H 0.21233 0.62187 0.35886 1.00000
N1 N 0.05193 0.05193 0.16524 1.00000
N2 N 0.61606 0.05895 0.34806 1.00000
N3 N 0.05895 0.61606 0.34806 1.00000
N4 N 0.99605 0.42152 0.77695 1.00000
N5 N 0.42152 0.99605 0.77695 1.00000
N6 N 0.01364 0.01364 0.68682 1.00000
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