Sc2H5N2
Alexandria ALEXAlex-ID: agm007132813 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1508_spg1
ScH3 H9N ScN
2024-01-27 20:07:08.301996
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007132813).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007132813
data_agm007132813
_cell_length_a 3.41849
_cell_length_b 6.53556
_cell_length_c 7.73936
_cell_angle_alpha 87.21318
_cell_angle_beta 77.75195
_cell_angle_gamma 89.53586
_cell_volume 168.77469
_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 0.32555 0.48937 0.31515 1.00000
Sc2 Sc 0.62746 0.52876 0.72993 1.00000
Sc3 Sc 0.83263 0.92214 0.29374 1.00000
Sc4 Sc 0.13513 0.02506 0.71295 1.00000
H1 H 0.64656 0.93122 0.99499 1.00000
H2 H 0.12963 0.55900 0.02074 1.00000
H3 H 0.79903 0.16003 0.01641 1.00000
H4 H 0.28600 0.32517 0.01890 1.00000
H5 H 0.37034 0.77889 0.21267 1.00000
H6 H 0.71484 0.22946 0.53758 1.00000
H7 H 0.82336 0.26089 0.30332 1.00000
H8 H 0.12105 0.69836 0.73794 1.00000
H9 H 0.26356 0.00469 0.43207 1.00000
H10 H 0.72190 0.75451 0.53560 1.00000
N1 N 0.90101 0.01135 0.00473 1.00000
N2 N 0.38476 0.47325 0.02244 1.00000
N3 N 0.76867 0.62739 0.43461 1.00000
N4 N 0.64854 0.22047 0.67622 1.00000
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