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La5PrY2Th

Alexandria ALEX

Alex-ID: agm005153124 · 空间群: Cmcm (#63)

基础信息

化学式
La5PrY2Th
Alex-ID
agm005153124
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
653.80
ų
晶胞参数 a
5.5516
Å
晶胞参数 b
11.3702
Å
晶胞参数 c
10.6807
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.13
°

组成

元素组成(原子分数)
组成信息
化学式
La5PrY2Th
La
10.00 · 55.6%
Pr
2.00 · 11.1%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1389
eV/atom
形成能
0.1285
eV/atom
校正后总能量
-97.2269
eV
原始总能量
-97.2269
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
26.6951
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

LaY2 La5Pr La2Pr LaTh4

计算时间

2023-01-19 15:29:32.637837

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: agm005153124).

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 agm005153124
data_agm005153124
_cell_length_a     5.55163
_cell_length_b     11.37019
_cell_length_c     10.68073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.13048
_cell_volume       653.80098
_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 0.37369 0.74738 0.00808 1.00000
  La2 La 0.72377 0.44754 0.81655 1.00000
  La3 La 0.50015 0.00029 0.75800 1.00000
  La4 La 0.27651 0.55303 0.70046 1.00000
  La5 La 0.00359 0.00718 0.50809 1.00000
  La6 La 0.62631 0.25262 0.50808 1.00000
  La7 La 0.27623 0.55246 0.31655 1.00000
  La8 La 0.49985 0.99971 0.25800 1.00000
  La9 La 0.72349 0.44697 0.20046 1.00000
  La10 La 0.99641 0.99282 0.00809 1.00000
  Pr1 Pr 0.60125 0.20251 0.00820 1.00000
  Pr2 Pr 0.39875 0.79749 0.50820 1.00000
  Y1 Y 0.88682 0.77365 0.75002 1.00000
  Y2 Y 0.11347 0.22694 0.76613 1.00000
  Y3 Y 0.11318 0.22635 0.25002 1.00000
  Y4 Y 0.88653 0.77306 0.26613 1.00000
  Th1 Th 0.78335 0.56670 0.50844 1.00000
  Th2 Th 0.21665 0.43330 0.00844 1.00000
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