导航

HEAS Data Platform · 材料科学计算数据库

YbCl3

Alexandria ALEX

Alex-ID: agm005497084 · 空间群: C2/m (#12)

基础信息

化学式
YbCl3
Alex-ID
agm005497084
元素数
2
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
250.82
ų
晶胞参数 a
6.9257
Å
晶胞参数 b
6.9257
Å
晶胞参数 c
6.4897
Å
α 角
79.48
°
β 角
79.48
°
γ 角
120.05
°

组成

元素组成(原子分数)
组成信息
化学式
YbCl3
Yb
2.00 · 25.0%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-2.2669
eV/atom
校正后总能量
-28.7101
eV
原始总能量
-28.7101
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
21.7999
总磁矩
-2.1155
μB

其他信息

原型 ID

AB3_33_spg12

分解产物

YbCl4 YbCl2

计算时间

2023-03-18 18:23:02.970674

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: agm005497084).

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 agm005497084
data_agm005497084
_cell_length_a     6.92568
_cell_length_b     6.92568
_cell_length_c     6.48970
_cell_angle_alpha  79.48229
_cell_angle_beta   79.48229
_cell_angle_gamma  120.04661
_cell_volume       250.82260
_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
  Yb1 Yb 0.16593 0.83407 0.00000 1.00000
  Yb2 Yb 0.83407 0.16593 0.00000 1.00000
  Cl1 Cl 0.05983 0.41873 0.23951 1.00000
  Cl2 Cl 0.94017 0.58127 0.76049 1.00000
  Cl3 Cl 0.58127 0.94017 0.76049 1.00000
  Cl4 Cl 0.41873 0.05983 0.23951 1.00000
  Cl5 Cl 0.77824 0.77824 0.24410 1.00000
  Cl6 Cl 0.22176 0.22176 0.75590 1.00000
获取直接链接