导航

HEAS Data Platform · 材料科学计算数据库

LaTb2(PrTh)2

Alexandria ALEX

Alex-ID: agm016034331 · 空间群: I4/mmm (#139)

基础信息

化学式
LaTb2(PrTh)2
Alex-ID
agm016034331
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
238.29
ų
晶胞参数 a
18.3587
Å
晶胞参数 b
18.3587
Å
晶胞参数 c
18.3587
Å
α 角
168.68
°
β 角
168.68
°
γ 角
16.03
°

组成

元素组成(原子分数)
组成信息
化学式
LaTb2(PrTh)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Th
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0373
eV/atom
形成能
0.0287
eV/atom
校正后总能量
-38.4040
eV
原始总能量
-38.4040
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
11.5952
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

LaTb4Pr3 Pr LaTh4

计算时间

2025-06-21 05:33:00

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: agm016034331).

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 agm016034331
data_agm016034331
_cell_length_a     18.35871
_cell_length_b     18.35871
_cell_length_c     18.35871
_cell_angle_alpha  168.68242
_cell_angle_beta   168.68242
_cell_angle_gamma  16.03172
_cell_volume       238.29342
_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
  Tb1 Tb 0.85169 0.85169 0.00000 1.00000
  Tb2 Tb 0.14831 0.14831 0.00000 1.00000
  Pr1 Pr 0.57512 0.57512 0.00000 1.00000
  Pr2 Pr 0.42488 0.42488 0.00000 1.00000
  Th1 Th 0.71634 0.71634 1.00000 1.00000
  Th2 Th 0.28366 0.28366 0.00000 1.00000
获取直接链接