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La(Y4Th)2

Alexandria ALEX

Alex-ID: agm003522014 · 空间群: C2/m (#12)

基础信息

化学式
La(Y4Th)2
Alex-ID
agm003522014
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
382.28
ų
晶胞参数 a
5.6072
Å
晶胞参数 b
10.2578
Å
晶胞参数 c
10.2578
Å
α 角
40.43
°
β 角
92.16
°
γ 角
92.16
°

组成

元素组成(原子分数)
组成信息
化学式
La(Y4Th)2
La
1.00 · 9.1%
Y
8.00 · 72.7%
Th
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1813
eV/atom
形成能
0.1704
eV/atom
校正后总能量
-69.6019
eV
原始总能量
-69.6019
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
16.7584
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C8_336_spg12

分解产物

Y2Th LaY2 Y

计算时间

2022-03-18 14:36:09.920231

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: agm003522014).

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 agm003522014
data_agm003522014
_cell_length_a     5.60715
_cell_length_b     10.25780
_cell_length_c     10.25780
_cell_angle_alpha  40.42568
_cell_angle_beta   92.16338
_cell_angle_gamma  92.16338
_cell_volume       382.28134
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.26395 0.13636 0.59649 1.00000
  Y2 Y 0.26395 0.59649 0.13636 1.00000
  Y3 Y 0.73605 0.86364 0.40351 1.00000
  Y4 Y 0.23844 0.54780 0.54780 1.00000
  Y5 Y 0.73605 0.40351 0.86364 1.00000
  Y6 Y 0.23434 0.18499 0.18499 1.00000
  Y7 Y 0.76566 0.81501 0.81501 1.00000
  Y8 Y 0.76156 0.45220 0.45220 1.00000
  Th1 Th 0.74212 0.28269 0.28269 1.00000
  Th2 Th 0.25788 0.71731 0.71731 1.00000
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