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Cs2Cr2Ni3

Alexandria ALEX

Alex-ID: agm009359937 · 空间群: Cmcm (#63)

基础信息

化学式
Cs2Cr2Ni3
Alex-ID
agm009359937
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
369.60
ų
晶胞参数 a
6.3835
Å
晶胞参数 b
6.3835
Å
晶胞参数 c
16.4907
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.63
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Cr2Ni3
Cs
4.00 · 28.6%
Cr
4.00 · 28.6%
Ni
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.7134
eV/atom
形成能
0.6962
eV/atom
校正后总能量
-66.8755
eV
原始总能量
-66.8755
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
10.8913
总磁矩
3.9780
μB

其他信息

原型 ID

A2B2C3_3361_spg12

分解产物

CrNi2 Cs Cr

计算时间

2024-05-28 22:33:42.964987

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: agm009359937).

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 agm009359937
data_agm009359937
_cell_length_a     6.38347
_cell_length_b     6.38347
_cell_length_c     16.49070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.63200
_cell_volume       369.59585
_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
  Cs1 Cs 0.63005 0.36995 0.07068 1.00000
  Cs2 Cs 0.36995 0.63005 0.92932 1.00000
  Cs3 Cs 0.36995 0.63005 0.57068 1.00000
  Cs4 Cs 0.63005 0.36995 0.42932 1.00000
  Cr1 Cr 0.19537 0.80463 0.75000 1.00000
  Cr2 Cr 0.80463 0.19537 0.25000 1.00000
  Cr3 Cr 0.00604 0.99396 0.75000 1.00000
  Cr4 Cr 0.99396 0.00604 0.25000 1.00000
  Ni1 Ni 0.18792 0.81208 0.25000 1.00000
  Ni2 Ni 0.81208 0.18792 0.75000 1.00000
  Ni3 Ni 0.63011 0.36989 0.67555 1.00000
  Ni4 Ni 0.36989 0.63011 0.32445 1.00000
  Ni5 Ni 0.36989 0.63011 0.17555 1.00000
  Ni6 Ni 0.63011 0.36989 0.82445 1.00000
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