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La2TbTh3

Alexandria ALEX

Alex-ID: agm005678937 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
La2TbTh3
Alex-ID
agm005678937
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
406.28
ų
晶胞参数 a
6.7987
Å
晶胞参数 b
11.5321
Å
晶胞参数 c
7.7524
Å
α 角
138.05
°
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
La2TbTh3
La
4.00 · 33.3%
Tb
2.00 · 16.7%
Th
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2047
eV/atom
形成能
0.1932
eV/atom
校正后总能量
-71.1908
eV
原始总能量
-71.1908
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
17.2113
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_893_spg63

分解产物

La5Tb LaTb LaTh4

计算时间

2023-08-19 03:10:50.244556

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: agm005678937).

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 agm005678937
data_agm005678937
_cell_length_a     6.79872
_cell_length_b     11.53213
_cell_length_c     7.75240
_cell_angle_alpha  138.05422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.28169
_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 0.75000 0.43701 0.33448 1.00000
  La2 La 0.25000 0.56299 0.66552 1.00000
  La3 La 0.25000 0.89747 0.33448 1.00000
  La4 La 0.75000 0.10253 0.66552 1.00000
  Tb1 Tb 0.25000 0.22846 1.00000 1.00000
  Tb2 Tb 0.75000 0.77154 0.00000 1.00000
  Th1 Th 0.00000 0.16628 0.33256 1.00000
  Th2 Th 0.50000 0.83372 0.66744 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.00000 0.83372 0.66744 1.00000
  Th6 Th 0.50000 0.16628 0.33256 1.00000
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