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ErI5Cl3

Alexandria ALEX

Alex-ID: agm072394435 · 空间群: P1 (#1)

基础信息

化学式
ErI5Cl3
Alex-ID
agm072394435
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
462.32
ų
晶胞参数 a
6.1748
Å
晶胞参数 b
5.7657
Å
晶胞参数 c
14.5393
Å
α 角
76.06
°
β 角
112.23
°
γ 角
89.68
°

组成

元素组成(原子分数)
组成信息
化学式
ErI5Cl3
Er
1.00 · 11.1%
I
5.00 · 55.6%
Cl
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.3567
eV/atom
形成能
-0.8591
eV/atom
校正后总能量
-23.8068
eV
原始总能量
-23.8068
eV

电子结构

间接带隙
0.2003
eV
直接带隙
0.3742
eV
费米能级态密度
2.0290
总磁矩
1.0102
μB

其他信息

原型 ID

AB3C5_691_spg44

分解产物

I ErCl3

计算时间

2024-09-24 06:15:05.649336

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: agm072394435).

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 agm072394435
data_agm072394435
_cell_length_a     6.17478
_cell_length_b     5.76567
_cell_length_c     14.53932
_cell_angle_alpha  76.05920
_cell_angle_beta   112.23414
_cell_angle_gamma  89.67542
_cell_volume       462.31556
_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
  Er1 Er 0.01730 0.95360 0.00354 1.00000
  I1 I 0.84865 0.45622 0.99873 1.00000
  I2 I 0.69719 0.97273 0.79016 1.00000
  I3 I 0.08021 0.89928 0.21594 1.00000
  I4 I 0.80835 0.40195 0.47429 1.00000
  I5 I 0.46553 0.52828 0.55101 1.00000
  Cl1 Cl 0.13414 0.62974 0.60747 1.00000
  Cl2 Cl 0.54144 0.19883 0.35810 1.00000
  Cl3 Cl 0.40719 0.95937 0.00076 1.00000
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