NiH12SO10
Alexandria ALEXAlex-ID: agm005226567 · 空间群: C2/c (#15)
基础信息
化学式
NiH12SO10
Alex-ID
agm005226567
元素数
4
位点数
96
空间群
C2/c (#15)
晶系
monoclinic
体积
869.26
ų
晶胞参数 a
6.1671
Å
晶胞参数 b
6.1671
Å
晶胞参数 c
24.6216
Å
α 角
81.25
°
β 角
81.25
°
γ 角
70.89
°
组成
元素组成（原子分数）
组成信息
化学式
NiH12SO10
Ni
4.00 · 4.2%
H
48.00 · 50.0%
S
4.00 · 4.2%
O
40.00 · 41.7%
能量与稳定性
凸包上方能量
0.0083
eV/atom
形成能
-1.4715
eV/atom
校正后总能量
-534.7435
eV
原始总能量
-495.3420
eV
电子结构
间接带隙
4.8992
eV
直接带隙
4.8992
eV
费米能级态密度
0.0000
总磁矩
7.4208
μB
其他信息
原型 ID
ABC10D12_0_spg15
分解产物
H2O NiH2SO5
计算时间
2024-10-19 21:33:40
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226567).
文献引用
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
BibTeX
@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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005226567
data_agm005226567
_cell_length_a 6.16711
_cell_length_b 6.16711
_cell_length_c 24.62164
_cell_angle_alpha 81.24916
_cell_angle_beta 81.24916
_cell_angle_gamma 70.88811
_cell_volume 869.26021
_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
Ni1 Ni 0.50000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Ni3 Ni 0.56189 0.43811 0.25000 1.00000
Ni4 Ni 0.43811 0.56189 0.75000 1.00000
H1 H 0.46645 0.83880 0.42198 1.00000
H2 H 0.16120 0.53355 0.07802 1.00000
H3 H 0.53355 0.16120 0.57802 1.00000
H4 H 0.83880 0.46645 0.92198 1.00000
H5 H 0.20461 0.84797 0.44462 1.00000
H6 H 0.15203 0.79539 0.05538 1.00000
H7 H 0.79539 0.15203 0.55538 1.00000
H8 H 0.84797 0.20461 0.94462 1.00000
H9 H 0.16722 0.42881 0.44977 1.00000
H10 H 0.57119 0.83278 0.05023 1.00000
H11 H 0.83278 0.57119 0.55023 1.00000
H12 H 0.42881 0.16722 0.94977 1.00000
H13 H 0.19273 0.25564 0.50639 1.00000
H14 H 0.74436 0.80727 0.99361 1.00000
H15 H 0.80727 0.74436 0.49361 1.00000
H16 H 0.25564 0.19273 0.00639 1.00000
H17 H 0.82186 0.43122 0.41211 1.00000
H18 H 0.56878 0.17814 0.08789 1.00000
H19 H 0.17814 0.56878 0.58789 1.00000
H20 H 0.43122 0.82186 0.91211 1.00000
H21 H 0.76752 0.19705 0.43446 1.00000
H22 H 0.80295 0.23248 0.06554 1.00000
H23 H 0.23248 0.80295 0.56554 1.00000
H24 H 0.19705 0.76752 0.93446 1.00000
H25 H 0.31619 0.81973 0.29985 1.00000
H26 H 0.18027 0.68381 0.20015 1.00000
H27 H 0.68381 0.18027 0.70015 1.00000
H28 H 0.81973 0.31619 0.79985 1.00000
H29 H 0.57604 0.74876 0.31114 1.00000
H30 H 0.25124 0.42396 0.18886 1.00000
H31 H 0.42396 0.25124 0.68886 1.00000
H32 H 0.74876 0.57604 0.81114 1.00000
H33 H 0.83996 0.49314 0.15740 1.00000
H34 H 0.50686 0.16004 0.34260 1.00000
H35 H 0.16004 0.50686 0.84260 1.00000
H36 H 0.49314 0.83996 0.65740 1.00000
H37 H 0.61036 0.71330 0.15516 1.00000
H38 H 0.28670 0.38964 0.34484 1.00000
H39 H 0.38964 0.28670 0.84484 1.00000
H40 H 0.71330 0.61036 0.65516 1.00000
H41 H 0.99777 0.41887 0.26171 1.00000
H42 H 0.58113 0.00223 0.23829 1.00000
H43 H 0.00223 0.58113 0.73829 1.00000
H44 H 0.41887 0.99777 0.76171 1.00000
H45 H 0.94384 0.20452 0.30014 1.00000
H46 H 0.79548 0.05616 0.19986 1.00000
H47 H 0.05616 0.79548 0.69986 1.00000
H48 H 0.20452 0.94384 0.80014 1.00000
S1 S 0.92297 0.81401 0.37766 1.00000
S2 S 0.18599 0.07703 0.12234 1.00000
S3 S 0.07703 0.18599 0.62234 1.00000
S4 S 0.81401 0.92297 0.87766 1.00000
O1 O 0.36244 0.81320 0.45551 1.00000
O2 O 0.18680 0.63756 0.04449 1.00000
O3 O 0.63756 0.18680 0.54449 1.00000
O4 O 0.81320 0.36244 0.95551 1.00000
O5 O 0.26141 0.35979 0.48059 1.00000
O6 O 0.64021 0.73859 0.01941 1.00000
O7 O 0.73859 0.64021 0.51941 1.00000
O8 O 0.35979 0.26141 0.98059 1.00000
O9 O 0.69715 0.36765 0.43017 1.00000
O10 O 0.63235 0.30285 0.06983 1.00000
O11 O 0.30285 0.63235 0.56983 1.00000
O12 O 0.36765 0.69715 0.93017 1.00000
O13 O 0.47805 0.76098 0.28181 1.00000
O14 O 0.23902 0.52195 0.21819 1.00000
O15 O 0.52195 0.23902 0.71819 1.00000
O16 O 0.76098 0.47805 0.78181 1.00000
O17 O 0.70859 0.59137 0.17985 1.00000
O18 O 0.40863 0.29141 0.32015 1.00000
O19 O 0.29141 0.40863 0.82015 1.00000
O20 O 0.59137 0.70859 0.67985 1.00000
O21 O 0.87290 0.36249 0.28229 1.00000
O22 O 0.63751 0.12710 0.21771 1.00000
O23 O 0.12710 0.63751 0.71771 1.00000
O24 O 0.36249 0.87290 0.78229 1.00000
O25 O 0.03745 0.55809 0.38530 1.00000
O26 O 0.44191 0.96255 0.11470 1.00000
O27 O 0.96255 0.44191 0.61470 1.00000
O28 O 0.55809 0.03745 0.88530 1.00000
O29 O 0.67815 0.86605 0.36663 1.00000
O30 O 0.13395 0.32185 0.13337 1.00000
O31 O 0.32185 0.13395 0.63337 1.00000
O32 O 0.86605 0.67815 0.86663 1.00000
O33 O 0.92354 0.90746 0.43073 1.00000
O34 O 0.09254 0.07646 0.06927 1.00000
O35 O 0.07646 0.09254 0.56927 1.00000
O36 O 0.90746 0.92354 0.93073 1.00000
O37 O 0.04949 0.92197 0.33123 1.00000
O38 O 0.07803 0.95051 0.16877 1.00000
O39 O 0.95051 0.07803 0.66877 1.00000
O40 O 0.92197 0.04949 0.83123 1.00000
