ScH7(NO5)2
Alexandria ALEXAlex-ID: agm005278580 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7D10_5_spg2
ScH7(NO5)2
2024-10-05 09:36:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278580).
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 agm005278580
data_agm005278580
_cell_length_a 7.53765
_cell_length_b 8.08169
_cell_length_c 8.62050
_cell_angle_alpha 67.31946
_cell_angle_beta 90.35779
_cell_angle_gamma 67.43920
_cell_volume 440.05919
_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 0.81030 0.14532 0.33594 1.00000
Sc2 Sc 0.18970 0.85468 0.66406 1.00000
H1 H 0.91870 0.75462 0.54970 1.00000
H2 H 0.08130 0.24538 0.45030 1.00000
H3 H 0.85971 0.51114 0.16971 1.00000
H4 H 0.14029 0.48886 0.83029 1.00000
H5 H 0.66526 0.53908 0.06815 1.00000
H6 H 0.33474 0.46092 0.93185 1.00000
H7 H 0.07497 0.94359 0.17141 1.00000
H8 H 0.92503 0.05641 0.82859 1.00000
H9 H 0.98807 0.17455 0.04305 1.00000
H10 H 0.01193 0.82545 0.95695 1.00000
H11 H 0.46458 0.30725 0.46825 1.00000
H12 H 0.53542 0.69275 0.53175 1.00000
H13 H 0.65221 0.28864 0.57500 1.00000
H14 H 0.34779 0.71136 0.42500 1.00000
N1 N 0.50517 0.12114 0.18071 1.00000
N2 N 0.49483 0.87886 0.81929 1.00000
N3 N 0.15304 0.58285 0.26792 1.00000
N4 N 0.84696 0.41715 0.73208 1.00000
O1 O 0.97199 0.85409 0.51812 1.00000
O2 O 0.02801 0.14591 0.48188 1.00000
O3 O 0.63603 0.97912 0.30835 1.00000
O4 O 0.36397 0.02088 0.69165 1.00000
O5 O 0.52152 0.28815 0.12978 1.00000
O6 O 0.47848 0.71185 0.87022 1.00000
O7 O 0.37532 0.10377 0.11142 1.00000
O8 O 0.62468 0.89623 0.88858 1.00000
O9 O 0.77218 0.44657 0.16758 1.00000
O10 O 0.22782 0.55343 0.83242 1.00000
O11 O 0.97131 0.07600 0.14716 1.00000
O12 O 0.02869 0.92400 0.85284 1.00000
O13 O 0.60905 0.25509 0.48688 1.00000
O14 O 0.39095 0.74491 0.51312 1.00000
O15 O 0.21055 0.41701 0.39458 1.00000
O16 O 0.78945 0.58299 0.60542 1.00000
O17 O 0.01042 0.63895 0.15299 1.00000
O18 O 0.98958 0.36105 0.84701 1.00000
O19 O 0.23847 0.69526 0.25352 1.00000
O20 O 0.76153 0.30474 0.74648 1.00000
