导航

HEAS Data Platform · 材料科学计算数据库

Ce6Zn8In

Alexandria ALEX

Alex-ID: agm072215873 · 空间群: P1 (#1)

基础信息

化学式
Ce6Zn8In
Alex-ID
agm072215873
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
323.11
ų
晶胞参数 a
6.3028
Å
晶胞参数 b
7.4285
Å
晶胞参数 c
8.1120
Å
α 角
101.95
°
β 角
109.51
°
γ 角
106.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6Zn8In
Ce
6.00 · 40.0%
Zn
8.00 · 53.3%
In
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1045
eV/atom
形成能
-0.1735
eV/atom
校正后总能量
-51.2005
eV
原始总能量
-51.2005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
26.2460
总磁矩
3.4588
μB

其他信息

原型 ID

AB6C8_231_spg166

分解产物

CeZn2 Ce2In

计算时间

2024-10-08 21:26:43.131031

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: agm072215873).

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 agm072215873
data_agm072215873
_cell_length_a     6.30283
_cell_length_b     7.42847
_cell_length_c     8.11204
_cell_angle_alpha  101.95037
_cell_angle_beta   109.50677
_cell_angle_gamma  106.66503
_cell_volume       323.11123
_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 0.64262 0.19518 0.50320 1.00000
  Ce2 Ce 0.30544 0.95810 0.01154 1.00000
  Ce3 Ce 0.79493 0.41765 0.29219 1.00000
  Ce4 Ce 0.98310 0.01014 0.33724 1.00000
  Ce5 Ce 0.32577 0.23215 0.82324 1.00000
  Ce6 Ce 0.83164 0.77989 0.53463 1.00000
  Zn1 Zn 0.24659 0.33458 0.19072 1.00000
  Zn2 Zn 0.37885 0.85608 0.64089 1.00000
  Zn3 Zn 0.97528 0.46935 0.95431 1.00000
  Zn4 Zn 0.13434 0.55017 0.71625 1.00000
  Zn5 Zn 0.25477 0.72944 0.30127 1.00000
  Zn6 Zn 0.81040 0.09860 0.91523 1.00000
  Zn7 Zn 0.48203 0.64032 0.11983 1.00000
  Zn8 Zn 0.35746 0.46898 0.52565 1.00000
  In1 In 0.70316 0.69889 0.88940 1.00000
获取直接链接