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La8Er3Th

Alexandria ALEX

Alex-ID: agm005997720 · 空间群: I222 (#23)

基础信息

化学式
La8Er3Th
Alex-ID
agm005997720
元素数
3
位点数
12
空间群
I222 (#23)
晶系
orthorhombic
体积
422.43
ų
晶胞参数 a
9.2479
Å
晶胞参数 b
9.2478
Å
晶胞参数 c
9.2479
Å
α 角
72.78
°
β 角
122.04
°
γ 角
139.96
°

组成

元素组成(原子分数)
组成信息
化学式
La8Er3Th
La
8.00 · 66.7%
Er
3.00 · 25.0%
Th
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2936
eV/atom
形成能
0.2876
eV/atom
校正后总能量
-57.0793
eV
原始总能量
-57.0793
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
18.0533
总磁矩
-0.0003
μB

其他信息

原型 ID

AB3C8_280_spg23

分解产物

La7Er Er2Th LaTh4

计算时间

2023-09-11 23:54:26

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: agm005997720).

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 agm005997720
data_agm005997720
_cell_length_a     9.24785
_cell_length_b     9.24784
_cell_length_c     9.24786
_cell_angle_alpha  72.77775
_cell_angle_beta   122.03660
_cell_angle_gamma  139.96207
_cell_volume       422.42617
_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
  La1 La 0.54689 0.27679 0.07410 1.00000
  La2 La 0.45310 0.52720 0.72990 1.00000
  La3 La 0.79731 0.72321 0.27010 1.00000
  La4 La 0.20269 0.47280 0.92590 1.00000
  La5 La 0.29807 0.37045 0.36399 1.00000
  La6 La 0.70194 0.06593 0.07239 1.00000
  La7 La 0.99354 0.62955 0.92762 1.00000
  La8 La 0.00646 0.93407 0.63601 1.00000
  Er1 Er 0.50001 0.88613 0.38613 1.00000
  Er2 Er 0.50000 0.11387 0.61388 1.00000
  Er3 Er 1.00000 0.50000 0.50000 1.00000
  Th1 Th 0.99999 1.00000 0.99999 1.00000
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