导航

HEAS Data Platform · 材料科学计算数据库

Ni3H9O2

Alexandria ALEX

Alex-ID: agm006190941 · 空间群: P1 (#1)

基础信息

化学式
Ni3H9O2
Alex-ID
agm006190941
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
113.22
ų
晶胞参数 a
2.5691
Å
晶胞参数 b
3.6144
Å
晶胞参数 c
19.1390
Å
α 角
102.04
°
β 角
97.62
°
γ 角
134.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ni3H9O2
O
2.00 · 14.3%
Ni
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.5041
eV/atom
形成能
-0.1457
eV/atom
校正后总能量
-58.4654
eV
原始总能量
-50.5688
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.8708
eV
费米能级态密度
0.3310
总磁矩
2.9111
μB

其他信息

原型 ID

A2B3C9_1053_spg1

分解产物

H4O NiH H2O

计算时间

2024-02-07 08:40:06

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: agm006190941).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006190941
data_agm006190941
_cell_length_a     2.56911
_cell_length_b     3.61445
_cell_length_c     19.13905
_cell_angle_alpha  102.03742
_cell_angle_beta   97.62476
_cell_angle_gamma  134.66653
_cell_volume       113.21637
_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
  O1 O 0.59364 0.02428 0.75429 1.00000
  O2 O 0.50971 0.07952 0.24107 1.00000
  Ni1 Ni 0.27387 0.58782 0.43682 1.00000
  Ni2 Ni 0.33468 0.51431 0.92950 1.00000
  Ni3 Ni 0.77720 0.47312 0.55894 1.00000
  H1 H 0.93874 0.50623 0.26409 1.00000
  H2 H 0.76490 0.99129 0.22107 1.00000
  H3 H 0.05350 0.02779 0.10031 1.00000
  H4 H 0.33617 0.11228 0.77374 1.00000
  H5 H 0.86985 0.04432 0.58146 1.00000
  H6 H 0.18380 0.01883 0.41470 1.00000
  H7 H 0.16402 0.59731 0.73093 1.00000
  H8 H 0.33296 0.01283 0.92914 1.00000
  H9 H 0.86696 0.01007 0.06396 1.00000
获取直接链接