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ErThCl6

Alexandria ALEX

Alex-ID: agm071408573 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
ErThCl6
Alex-ID
agm071408573
元素数
3
位点数
32
空间群
P4_332 (#212)
晶系
cubic
体积
1,433.01
ų
晶胞参数 a
11.2741
Å
晶胞参数 b
11.2741
Å
晶胞参数 c
11.2741
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
ErThCl6
Er
4.00 · 12.5%
Th
4.00 · 12.5%
Cl
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.1144
eV/atom
形成能
-2.4891
eV/atom
校正后总能量
-157.6836
eV
原始总能量
-157.6836
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
24.3146
总磁矩
4.3771
μB

其他信息

原型 ID

ABC6_1361_spg212

分解产物

ThCl4 Th ErCl3

计算时间

2024-09-09 16:48:19.774190

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: agm071408573).

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 agm071408573
data_agm071408573
_cell_length_a     11.27413
_cell_length_b     11.27413
_cell_length_c     11.27413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1433.01062
_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 0.12500 0.12500 0.12500 1.00000
  Er2 Er 0.37500 0.87500 0.62500 1.00000
  Er3 Er 0.87500 0.62500 0.37500 1.00000
  Er4 Er 0.62500 0.37500 0.87500 1.00000
  Th1 Th 0.62500 0.62500 0.62500 1.00000
  Th2 Th 0.87500 0.37500 0.12500 1.00000
  Th3 Th 0.37500 0.12500 0.87500 1.00000
  Th4 Th 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.37210 0.11099 0.63024 1.00000
  Cl2 Cl 0.12790 0.88901 0.13024 1.00000
  Cl3 Cl 0.62790 0.61099 0.86976 1.00000
  Cl4 Cl 0.87210 0.38901 0.36976 1.00000
  Cl5 Cl 0.63024 0.37210 0.11099 1.00000
  Cl6 Cl 0.13024 0.12790 0.88901 1.00000
  Cl7 Cl 0.86976 0.62790 0.61099 1.00000
  Cl8 Cl 0.36976 0.87210 0.38901 1.00000
  Cl9 Cl 0.11099 0.63024 0.37210 1.00000
  Cl10 Cl 0.88901 0.13024 0.12790 1.00000
  Cl11 Cl 0.61099 0.86976 0.62790 1.00000
  Cl12 Cl 0.38901 0.36976 0.87210 1.00000
  Cl13 Cl 0.36099 0.12210 0.11976 1.00000
  Cl14 Cl 0.13901 0.87790 0.61976 1.00000
  Cl15 Cl 0.86099 0.37790 0.88024 1.00000
  Cl16 Cl 0.63901 0.62210 0.38024 1.00000
  Cl17 Cl 0.62210 0.38024 0.63901 1.00000
  Cl18 Cl 0.37790 0.88024 0.86099 1.00000
  Cl19 Cl 0.87790 0.61976 0.13901 1.00000
  Cl20 Cl 0.12210 0.11976 0.36099 1.00000
  Cl21 Cl 0.88024 0.86099 0.37790 1.00000
  Cl22 Cl 0.38024 0.63901 0.62210 1.00000
  Cl23 Cl 0.11976 0.36099 0.12210 1.00000
  Cl24 Cl 0.61976 0.13901 0.87790 1.00000
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