Sc6Sb5H
Alexandria ALEXAlex-ID: agm003676726 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_8_spg12
Sc5Sb3 ScSb ScH2
2022-04-09 21:41:57.218651
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676726).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003676726
data_agm003676726
_cell_length_a 7.11076
_cell_length_b 7.09778
_cell_length_c 7.06738
_cell_angle_alpha 59.85764
_cell_angle_beta 80.34393
_cell_angle_gamma 70.48640
_cell_volume 290.74525
_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 0.75459 0.08116 0.33096 1.00000
Sc2 Sc 0.24541 0.58788 0.33096 1.00000
Sc3 Sc 0.25731 0.24807 1.00000 1.00000
Sc4 Sc 0.74269 0.75193 0.00000 1.00000
Sc5 Sc 0.75459 0.41212 0.66904 1.00000
Sc6 Sc 0.24541 0.91884 0.66904 1.00000
Sb1 Sb 0.50000 0.16976 0.66049 1.00000
Sb2 Sb 1.00000 0.33472 0.33056 1.00000
Sb3 Sb 0.50000 0.50000 0.00000 1.00000
Sb4 Sb 0.00000 0.66528 0.66944 1.00000
Sb5 Sb 0.50000 0.83024 0.33951 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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