导航

HEAS Data Platform · 材料科学计算数据库

CrNiH3

Alexandria ALEX

Alex-ID: agm005809720 · 空间群: Cmcm (#63)

基础信息

化学式
CrNiH3
Alex-ID
agm005809720
元素数
3
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
129.50
ų
晶胞参数 a
4.3111
Å
晶胞参数 b
5.5283
Å
晶胞参数 c
5.5283
Å
α 角
79.37
°
β 角
89.98
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
CrNiH3
Cr
4.00 · 20.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1143
eV/atom
形成能
0.0233
eV/atom
校正后总能量
-100.0405
eV
原始总能量
-100.0405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0254
eV
费米能级态密度
7.6795
总磁矩
4.1071
μB

其他信息

原型 ID

ABC3_6851_spg63

分解产物

Ni3H4 NiH4 CrH

计算时间

2023-07-04 01:57:13.923907

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: agm005809720).

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 agm005809720
data_agm005809720
_cell_length_a     4.31113
_cell_length_b     5.52830
_cell_length_c     5.52830
_cell_angle_alpha  79.37475
_cell_angle_beta   89.97898
_cell_angle_gamma  89.97899
_cell_volume       129.49818
_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
  Cr1 Cr 0.25000 0.94290 0.05710 1.00000
  Cr2 Cr 0.75000 0.05710 0.94290 1.00000
  Cr3 Cr 0.25000 0.34250 0.65750 1.00000
  Cr4 Cr 0.75000 0.65750 0.34250 1.00000
  Ni1 Ni 0.75001 0.55561 0.86306 1.00000
  Ni2 Ni 0.74999 0.13694 0.44439 1.00000
  Ni3 Ni 0.24999 0.44439 0.13694 1.00000
  Ni4 Ni 0.25001 0.86306 0.55561 1.00000
  H1 H 0.50910 0.68507 0.05194 1.00000
  H2 H 0.99090 0.94806 0.31493 1.00000
  H3 H 0.49090 0.31493 0.94806 1.00000
  H4 H 0.00910 0.05194 0.68507 1.00000
  H5 H 0.00927 0.31465 0.94834 1.00000
  H6 H 0.49073 0.05166 0.68535 1.00000
  H7 H 0.99073 0.68535 0.05166 1.00000
  H8 H 0.50927 0.94834 0.31465 1.00000
  H9 H 0.49997 0.62170 0.62174 1.00000
  H10 H 0.00003 0.37826 0.37830 1.00000
  H11 H 0.50003 0.37830 0.37826 1.00000
  H12 H 0.99997 0.62174 0.62170 1.00000
获取直接链接