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Ca2Zn3Ni

Alexandria ALEX

Alex-ID: agm005683404 · 空间群: Cm (#8)

基础信息

化学式
Ca2Zn3Ni
Alex-ID
agm005683404
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
121.34
ų
晶胞参数 a
4.4478
Å
晶胞参数 b
5.6409
Å
晶胞参数 c
5.7158
Å
α 角
79.50
°
β 角
67.10
°
γ 角
66.78
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Zn3Ni
Ca
2.00 · 33.3%
Zn
3.00 · 50.0%
Ni
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.2586
eV/atom
校正后总能量
-15.1744
eV
原始总能量
-15.1744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0294
eV
费米能级态密度
2.8995
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_139_spg8

分解产物

Ca3Zn3Ni2 Ca2Zn3Ni2 CaZn2

计算时间

2023-08-07 06:31:06.787944

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: agm005683404).

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 agm005683404
data_agm005683404
_cell_length_a     4.44784
_cell_length_b     5.64094
_cell_length_c     5.71584
_cell_angle_alpha  79.49776
_cell_angle_beta   67.10269
_cell_angle_gamma  66.78099
_cell_volume       121.33908
_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 0.55312 0.19572 0.69805 1.00000
  Ca2 Ca 0.44390 0.80803 0.30417 1.00000
  Zn1 Zn 0.85242 0.59613 0.69903 1.00000
  Zn2 Zn 0.82133 0.24374 0.11360 1.00000
  Zn3 Zn 0.16667 0.75286 0.91381 1.00000
  Ni1 Ni 0.16257 0.40352 0.27134 1.00000
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