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La2Pr2Th2Zn

Alexandria ALEX

Alex-ID: agm017434535 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2Pr2Th2Zn
Alex-ID
agm017434535
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
224.64
ų
晶胞参数 a
3.6617
Å
晶胞参数 b
3.6617
Å
晶胞参数 c
16.9568
Å
α 角
83.75
°
β 角
96.25
°
γ 角
90.03
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pr2Th2Zn
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Th
2.00 · 28.6%
Zn
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
-0.0673
eV/atom
校正后总能量
-36.0169
eV
原始总能量
-36.0169
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
7.3906
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

La3Pr5 La3PrZn4 LaTh4 Pr

计算时间

2025-05-18 12:57:32

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: agm017434535).

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 agm017434535
data_agm017434535
_cell_length_a     3.66166
_cell_length_b     3.66166
_cell_length_c     16.95682
_cell_angle_alpha  83.74889
_cell_angle_beta   96.25111
_cell_angle_gamma  90.03178
_cell_volume       224.64307
_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 0.29559 0.70441 0.59215 1.00000
  La2 La 0.70441 0.29559 0.40785 1.00000
  Pr1 Pr 0.44299 0.55701 0.88476 1.00000
  Pr2 Pr 0.55701 0.44299 0.11524 1.00000
  Th1 Th 0.13103 0.86897 0.26281 1.00000
  Th2 Th 0.86897 0.13103 0.73719 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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