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Cs2CaNi

Alexandria ALEX

Alex-ID: agm005498796 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CaNi
Alex-ID
agm005498796
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
475.15
ų
晶胞参数 a
9.7577
Å
晶胞参数 b
9.7577
Å
晶胞参数 c
9.7577
Å
α 角
94.40
°
β 角
94.40
°
γ 角
147.84
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CaNi
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
Ni
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.5397
eV/atom
形成能
0.4601
eV/atom
校正后总能量
-15.3164
eV
原始总能量
-15.3164
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
8.1070
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Ca2Ni Cs CaNi2

计算时间

2023-03-20 10:30:53.367349

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: agm005498796).

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 agm005498796
data_agm005498796
_cell_length_a     9.75770
_cell_length_b     9.75770
_cell_length_c     9.75770
_cell_angle_alpha  94.39942
_cell_angle_beta   94.39942
_cell_angle_gamma  147.84183
_cell_volume       475.15433
_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 0.03288 0.37500 0.15788 1.00000
  Cs2 Cs 0.21712 0.87500 0.84212 1.00000
  Cs3 Cs 0.12500 0.96712 0.34212 1.00000
  Cs4 Cs 0.62500 0.78288 0.65788 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
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