ScH3I3N
Alexandria ALEXAlex-ID: agm006747799 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3_22_spg2
ScH3I3N
2024-08-26 08:45:31.182435
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006747799).
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 agm006747799
data_agm006747799
_cell_length_a 8.54009
_cell_length_b 10.40720
_cell_length_c 10.44067
_cell_angle_alpha 73.18980
_cell_angle_beta 81.81752
_cell_angle_gamma 76.77227
_cell_volume 861.83687
_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 0.60136 0.44640 0.19445 1.00000
Sc2 Sc 0.92284 0.05726 0.30414 1.00000
Sc3 Sc 0.39864 0.55360 0.80555 1.00000
Sc4 Sc 0.07716 0.94274 0.69586 1.00000
H1 H 0.32532 0.63832 0.25577 1.00000
H2 H 0.67468 0.36168 0.74423 1.00000
H3 H 0.34327 0.50512 0.38831 1.00000
H4 H 0.65673 0.49488 0.61169 1.00000
H5 H 0.26138 0.50039 0.25660 1.00000
H6 H 0.73862 0.49961 0.74340 1.00000
H7 H 0.35131 0.99644 0.78016 1.00000
H8 H 0.64869 0.00356 0.21984 1.00000
H9 H 0.78588 0.86166 0.23485 1.00000
H10 H 0.20500 0.00864 0.89978 1.00000
H11 H 0.79500 0.99136 0.10022 1.00000
H12 H 0.21412 0.13834 0.76515 1.00000
I1 I 0.90518 0.30394 0.08444 1.00000
I2 I 0.58051 0.67256 0.95380 1.00000
I3 I 0.60691 0.19763 0.41075 1.00000
I4 I 0.39309 0.80237 0.58925 1.00000
I5 I 0.41949 0.32744 0.04620 1.00000
I6 I 0.09482 0.69606 0.91556 1.00000
I7 I 0.90853 0.82898 0.54088 1.00000
I8 I 0.09147 0.17102 0.45912 1.00000
I9 I 0.20355 0.93043 0.18186 1.00000
I10 I 0.79645 0.06957 0.81814 1.00000
I11 I 0.25284 0.42102 0.67290 1.00000
I12 I 0.74716 0.57898 0.32710 1.00000
N1 N 0.64743 0.46717 0.71515 1.00000
N2 N 0.35257 0.53283 0.28485 1.00000
N3 N 0.76969 0.96680 0.20300 1.00000
N4 N 0.23031 0.03320 0.79700 1.00000
