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La3Th2

Alexandria ALEX

Alex-ID: agm005218218 · 空间群: R-3m (#166)

基础信息

化学式
La3Th2
Alex-ID
agm005218218
元素数
2
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
366.08
ų
晶胞参数 a
6.9676
Å
晶胞参数 b
6.9676
Å
晶胞参数 c
9.5914
Å
α 角
68.70
°
β 角
68.70
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
La3Th2
Th
4.00 · 40.0%
La
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2974
eV/atom
形成能
0.2894
eV/atom
校正后总能量
-56.3604
eV
原始总能量
-56.3604
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
15.4128
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3_884_spg166

分解产物

LaTh4 La

计算时间

2022-09-22 11:38:48

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: agm005218218).

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 agm005218218
data_agm005218218
_cell_length_a     6.96764
_cell_length_b     6.96764
_cell_length_c     9.59140
_cell_angle_alpha  68.70171
_cell_angle_beta   68.70171
_cell_angle_gamma  60.00000
_cell_volume       366.07696
_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
  Th1 Th 0.81022 0.81022 0.56934 1.00000
  Th2 Th 0.31022 0.31022 0.06934 1.00000
  Th3 Th 0.18978 0.18978 0.43066 1.00000
  Th4 Th 0.68978 0.68978 0.93066 1.00000
  La1 La 0.25042 0.75000 0.75000 1.00000
  La2 La 0.75000 0.24958 0.75000 1.00000
  La3 La 0.24958 0.25042 0.75000 1.00000
  La4 La 0.25000 0.75042 0.25000 1.00000
  La5 La 0.75042 0.74958 0.25000 1.00000
  La6 La 0.74958 0.25000 0.25000 1.00000
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