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Ce2Zn6In

Alexandria ALEX

Alex-ID: agm005666235 · 空间群: P-3m1 (#164)

基础信息

化学式
Ce2Zn6In
Alex-ID
agm005666235
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
178.30
ų
晶胞参数 a
5.8375
Å
晶胞参数 b
5.9384
Å
晶胞参数 c
5.9384
Å
α 角
60.01
°
β 角
90.01
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Zn6In
Ce
2.00 · 22.2%
Zn
6.00 · 66.7%
In
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-0.2536
eV/atom
校正后总能量
-24.5894
eV
原始总能量
-24.5894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.3467
总磁矩
1.7109
μB

其他信息

原型 ID

AB2C6_687_spg164

分解产物

Ce3Zn11 CeZn3 CeIn3

计算时间

2023-07-12 23:47:31.442239

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: agm005666235).

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 agm005666235
data_agm005666235
_cell_length_a     5.83745
_cell_length_b     5.93840
_cell_length_c     5.93840
_cell_angle_alpha  60.01240
_cell_angle_beta   90.00562
_cell_angle_gamma  90.00563
_cell_volume       178.29827
_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 0.84049 0.66668 0.66668 1.00000
  Ce2 Ce 0.15951 0.33332 0.33332 1.00000
  Zn1 Zn 0.34775 0.36809 0.81596 1.00000
  Zn2 Zn 0.34776 0.81608 0.81608 1.00000
  Zn3 Zn 0.34775 0.81596 0.36809 1.00000
  Zn4 Zn 0.65225 0.63191 0.18404 1.00000
  Zn5 Zn 0.65224 0.18392 0.18392 1.00000
  Zn6 Zn 0.65225 0.18404 0.63191 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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