导航

HEAS Data Platform · 材料科学计算数据库

Ce2Zn2InNi5

Alexandria ALEX

Alex-ID: agm005140331 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ce2Zn2InNi5
Alex-ID
agm005140331
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
327.48
ų
晶胞参数 a
3.5818
Å
晶胞参数 b
9.5618
Å
晶胞参数 c
9.5618
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Zn2InNi5
Ce
4.00 · 20.0%
Zn
4.00 · 20.0%
In
2.00 · 10.0%
Ni
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2069
eV/atom
形成能
-0.1861
eV/atom
校正后总能量
-95.9489
eV
原始总能量
-95.9489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
27.1459
总磁矩
-2.2690
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CeZn2Ni CeInNi CeZnNi4 CeIn3

计算时间

2022-07-15 03:10:48.782050

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: agm005140331).

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 agm005140331
data_agm005140331
_cell_length_a     3.58181
_cell_length_b     9.56177
_cell_length_c     9.56177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.47594
_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
  Ce1 Ce 0.00000 0.68106 0.18106 1.00000
  Ce2 Ce 0.00000 0.31894 0.81894 1.00000
  Ce3 Ce 0.00000 0.18106 0.31894 1.00000
  Ce4 Ce 0.00000 0.81894 0.68106 1.00000
  Zn1 Zn 0.00000 0.11510 0.61510 1.00000
  Zn2 Zn 0.00000 0.88490 0.38490 1.00000
  Zn3 Zn 0.00000 0.61510 0.88490 1.00000
  Zn4 Zn 0.00000 0.38490 0.11510 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.21470 0.06162 1.00000
  Ni2 Ni 0.50000 0.78530 0.93838 1.00000
  Ni3 Ni 0.50000 0.06162 0.78530 1.00000
  Ni4 Ni 0.50000 0.71470 0.43838 1.00000
  Ni5 Ni 0.50000 0.93838 0.21470 1.00000
  Ni6 Ni 0.50000 0.28530 0.56162 1.00000
  Ni7 Ni 0.50000 0.56162 0.71470 1.00000
  Ni8 Ni 0.50000 0.43838 0.28530 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
获取直接链接