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Ca2ZrNi2

Alexandria ALEX

Alex-ID: agm005409417 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2ZrNi2
Alex-ID
agm005409417
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
105.05
ų
晶胞参数 a
6.8700
Å
晶胞参数 b
6.8700
Å
晶胞参数 c
6.8700
Å
α 角
145.21
°
β 角
145.21
°
γ 角
50.02
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2ZrNi2
Ca
2.00 · 40.0%
Zr
1.00 · 20.0%
Ni
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.6210
eV/atom
形成能
0.3479
eV/atom
校正后总能量
-22.3807
eV
原始总能量
-22.3807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0438
eV
费米能级态密度
5.7951
总磁矩
0.0371
μB

其他信息

原型 ID

AB2C2_5_spg139

分解产物

ZrNi ZrNi3 Ca

计算时间

2023-03-17 11:11:40.637385

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: agm005409417).

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 agm005409417
data_agm005409417
_cell_length_a     6.87003
_cell_length_b     6.87003
_cell_length_c     6.87003
_cell_angle_alpha  145.20962
_cell_angle_beta   145.20962
_cell_angle_gamma  50.02226
_cell_volume       105.05107
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.58930 0.58930 0.00000 1.00000
  Ni2 Ni 0.41070 0.41070 0.00000 1.00000
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