LaTh2Sb3

Alexandria ALEX

Alex-ID: agm040969902 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

LaTh2Sb3

Alex-ID

agm040969902

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

794.52

Å³

晶胞参数 a

15.0405

晶胞参数 b

14.3416

晶胞参数 c

7.8689

α 角

79.43

β 角

69.61

γ 角

30.95

组成

元素组成（原子分数）

组成信息

化学式

LaTh2Sb3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0047

eV/atom

形成能

-1.0378

eV/atom

校正后总能量

-153.4655

原始总能量

-153.4655

电子结构

间接带隙

0.0000

直接带隙

0.0088

费米能级态密度

15.7504

总磁矩

-0.0006

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

LaTh3Sb4 LaThSb2

计算时间

2025-01-03 09:45:15

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: agm040969902).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040969902
data_agm040969902
_cell_length_a     15.04046
_cell_length_b     14.34158
_cell_length_c     7.86894
_cell_angle_alpha  79.43444
_cell_angle_beta   69.61391
_cell_angle_gamma  30.95165
_cell_volume       794.51945
_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 0.91665 0.91665 0.08335 1.00000
  La2 La 0.33335 0.33335 0.16665 1.00000
  La3 La 0.16665 0.16665 0.33335 1.00000
  La4 La 0.08335 0.08335 0.91665 1.00000
  Th1 Th 0.00075 0.00075 0.49925 1.00000
  Th2 Th 0.41577 0.41577 0.58423 1.00000
  Th3 Th 0.83423 0.83423 0.66577 1.00000
  Th4 Th 0.24925 0.24925 0.75075 1.00000
  Th5 Th 0.75075 0.75075 0.24925 1.00000
  Th6 Th 0.66577 0.66577 0.83423 1.00000
  Th7 Th 0.58423 0.58423 0.41577 1.00000
  Th8 Th 0.49925 0.49925 0.00075 1.00000
  Sb1 Sb 0.66804 0.16702 0.82831 1.00000
  Sb2 Sb 0.16702 0.66804 0.33663 1.00000
  Sb3 Sb 0.58196 0.08298 0.42169 1.00000
  Sb4 Sb 0.08298 0.58196 0.91337 1.00000
  Sb5 Sb 0.50503 0.99497 0.99497 1.00000
  Sb6 Sb 0.99497 0.50503 0.50503 1.00000
  Sb7 Sb 0.91337 0.42169 0.08298 1.00000
  Sb8 Sb 0.42169 0.91337 0.58196 1.00000
  Sb9 Sb 0.33663 0.82831 0.16702 1.00000
  Sb10 Sb 0.82831 0.33663 0.66804 1.00000
  Sb11 Sb 0.74497 0.25503 0.25503 1.00000
  Sb12 Sb 0.25503 0.74497 0.74497 1.00000

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