导航

HEAS Data Platform · 材料科学计算数据库

NiPH6CI3

Alexandria ALEX

Alex-ID: agm007377945 · 空间群: P1 (#1)

基础信息

化学式
NiPH6CI3
Alex-ID
agm007377945
元素数
5
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
244.44
ų
晶胞参数 a
4.4788
Å
晶胞参数 b
7.4534
Å
晶胞参数 c
7.9745
Å
α 角
111.53
°
β 角
88.46
°
γ 角
99.01
°

组成

元素组成(原子分数)
组成信息
化学式
NiPH6CI3
Ni
1.00 · 8.3%
P
1.00 · 8.3%
H
6.00 · 50.0%
C
1.00 · 8.3%
I
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0737
eV/atom
形成能
-0.1915
eV/atom
校正后总能量
-46.8040
eV
原始总能量
-46.8040
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0512
eV
费米能级态密度
2.8980
总磁矩
2.0178
μB

其他信息

原型 ID

ABCD3E6_48_spg1

分解产物

PH4I Ni2P I H4C

计算时间

2024-05-14 01:26:15.011678

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: agm007377945).

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 agm007377945
data_agm007377945
_cell_length_a     4.47880
_cell_length_b     7.45345
_cell_length_c     7.97454
_cell_angle_alpha  111.53267
_cell_angle_beta   88.46386
_cell_angle_gamma  99.01433
_cell_volume       244.43610
_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 0.53433 0.37929 0.63470 1.00000
  P1 P 0.07808 0.00053 0.08169 1.00000
  H1 H 0.06399 0.01196 0.78528 1.00000
  H2 H 0.80434 0.15151 0.92986 1.00000
  H3 H 0.71805 0.88710 0.83341 1.00000
  H4 H 0.21806 0.83120 0.03450 1.00000
  H5 H 0.87484 0.00421 0.22266 1.00000
  H6 H 0.30356 0.16605 0.14960 1.00000
  C1 C 0.89662 0.01380 0.88919 1.00000
  I1 I 0.45626 0.01074 0.47039 1.00000
  I2 I 0.06774 0.49132 0.53887 1.00000
  I3 I 0.54414 0.52227 0.97813 1.00000
获取直接链接