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NiH7C2

Alexandria ALEX

Alex-ID: agm006199587 · 空间群: P-1 (#2)

基础信息

化学式
NiH7C2
Alex-ID
agm006199587
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
89.10
ų
晶胞参数 a
11.7584
Å
晶胞参数 b
2.4469
Å
晶胞参数 c
16.5277
Å
α 角
104.12
°
β 角
12.75
°
γ 角
97.74
°

组成

元素组成(原子分数)
组成信息
化学式
NiH7C2
Ni
1.00 · 10.0%
C
2.00 · 20.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.3881
eV/atom
形成能
0.0594
eV/atom
校正后总能量
-46.3159
eV
原始总能量
-46.3159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
1.3893
总磁矩
0.1451
μB

其他信息

原型 ID

AB2C7_1555_spg2

分解产物

H4C Ni C

计算时间

2024-02-01 07:53:28

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: agm006199587).

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 agm006199587
data_agm006199587
_cell_length_a     11.75840
_cell_length_b     2.44692
_cell_length_c     16.52770
_cell_angle_alpha  104.12335
_cell_angle_beta   12.74584
_cell_angle_gamma  97.74114
_cell_volume       89.10007
_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 0.00000 0.00000 0.00000 1.00000
  C1 C 0.11957 0.66794 0.40326 1.00000
  C2 C 0.88043 0.33206 0.59674 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.51979 0.39375 0.07970 1.00000
  H3 H 0.67160 0.32103 0.32350 1.00000
  H4 H 0.32840 0.67897 0.67650 1.00000
  H5 H 0.59213 0.66538 0.26044 1.00000
  H6 H 0.40787 0.33462 0.73956 1.00000
  H7 H 0.48021 0.60625 0.92030 1.00000
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