NiB2H6O7
Alexandria ALEXAlex-ID: agm006704652 · 空间群: P4_2/n (#86)
基础信息
化学式
NiB2H6O7
Alex-ID
agm006704652
元素数
4
位点数
64
空间群
P4_2/n (#86)
晶系
tetragonal
体积
472.43
ų
晶胞参数 a
7.5853
Å
晶胞参数 b
7.5853
Å
晶胞参数 c
8.2108
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
NiB2H6O7
Ni
4.00 · 6.3%
B
8.00 · 12.5%
H
24.00 · 37.5%
O
28.00 · 43.8%
能量与稳定性
凸包上方能量
0.0156
eV/atom
形成能
-1.7796
eV/atom
校正后总能量
-407.0350
eV
原始总能量
-378.7149
eV
电子结构
间接带隙
4.3658
eV
直接带隙
4.3658
eV
费米能级态密度
0.0000
总磁矩
7.8944
μB
其他信息
原型 ID
AB2C6D7_2_spg86
分解产物
Ni3(BO3)2 B(HO)3 H2O
计算时间
2024-12-03 07:36:51
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: agm006704652).
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 agm006704652
data_agm006704652
_cell_length_a 7.58535
_cell_length_b 7.58535
_cell_length_c 8.21079
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 472.42826
_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 0.25000 0.75000 0.75000 1.00000
Ni2 Ni 0.25000 0.25000 0.25000 1.00000
Ni3 Ni 0.75000 0.75000 0.25000 1.00000
Ni4 Ni 0.75000 0.25000 0.75000 1.00000
B1 B 0.11287 0.62079 0.10307 1.00000
B2 B 0.12079 0.38713 0.60307 1.00000
B3 B 0.37921 0.11287 0.89693 1.00000
B4 B 0.38713 0.87921 0.39693 1.00000
B5 B 0.61287 0.12079 0.39693 1.00000
B6 B 0.62079 0.88713 0.89693 1.00000
B7 B 0.87921 0.61287 0.60307 1.00000
B8 B 0.88713 0.37921 0.10307 1.00000
H1 H 0.03730 0.63279 0.34694 1.00000
H2 H 0.09996 0.13519 0.68996 1.00000
H3 H 0.13519 0.90004 0.31004 1.00000
H4 H 0.12158 0.18867 0.96277 1.00000
H5 H 0.13279 0.46270 0.84694 1.00000
H6 H 0.18867 0.87842 0.03723 1.00000
H7 H 0.31133 0.62158 0.46277 1.00000
H8 H 0.36721 0.03730 0.65306 1.00000
H9 H 0.36481 0.59996 0.18996 1.00000
H10 H 0.37842 0.31133 0.53723 1.00000
H11 H 0.40004 0.36481 0.81004 1.00000
H12 H 0.46270 0.86721 0.15306 1.00000
H13 H 0.53730 0.13279 0.15306 1.00000
H14 H 0.59996 0.63519 0.81004 1.00000
H15 H 0.62158 0.68867 0.53723 1.00000
H16 H 0.63519 0.40004 0.18996 1.00000
H17 H 0.63279 0.96270 0.65306 1.00000
H18 H 0.68867 0.37842 0.46277 1.00000
H19 H 0.81133 0.12158 0.03723 1.00000
H20 H 0.86721 0.53730 0.84694 1.00000
H21 H 0.87842 0.81133 0.96277 1.00000
H22 H 0.86481 0.09996 0.31004 1.00000
H23 H 0.90004 0.86481 0.68996 1.00000
H24 H 0.96270 0.36721 0.34694 1.00000
O1 O 0.00000 0.50000 0.01337 1.00000
O2 O 0.00000 0.50000 0.51337 1.00000
O3 O 0.01975 0.23272 0.65989 1.00000
O4 O 0.02051 0.70631 0.24710 1.00000
O5 O 0.15128 0.76727 0.98705 1.00000
O6 O 0.20631 0.47949 0.74710 1.00000
O7 O 0.23272 0.98025 0.34011 1.00000
O8 O 0.23273 0.15128 0.01295 1.00000
O9 O 0.26727 0.34872 0.48705 1.00000
O10 O 0.26728 0.51975 0.15989 1.00000
O11 O 0.29369 0.02051 0.75290 1.00000
O12 O 0.34872 0.73273 0.51295 1.00000
O13 O 0.48025 0.26728 0.84011 1.00000
O14 O 0.47949 0.79369 0.25290 1.00000
O15 O 0.50000 0.00000 0.48663 1.00000
O16 O 0.50000 0.00000 0.98663 1.00000
O17 O 0.52051 0.20631 0.25290 1.00000
O18 O 0.51975 0.73272 0.84011 1.00000
O19 O 0.65128 0.26727 0.51295 1.00000
O20 O 0.70631 0.97949 0.75290 1.00000
O21 O 0.73272 0.48025 0.15989 1.00000
O22 O 0.73273 0.65128 0.48705 1.00000
O23 O 0.76727 0.84872 0.01295 1.00000
O24 O 0.76728 0.01975 0.34011 1.00000
O25 O 0.79369 0.52051 0.74710 1.00000
O26 O 0.84872 0.23273 0.98705 1.00000
O27 O 0.97949 0.29369 0.24710 1.00000
O28 O 0.98025 0.76728 0.65989 1.00000
