La2ThP3

Alexandria ALEX

Alex-ID: agm005657405 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

La2ThP3

Alex-ID

agm005657405

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

640.20

Å³

晶胞参数 a

7.3171

晶胞参数 b

7.3171

晶胞参数 c

13.3681

α 角

100.51

β 角

100.51

γ 角

109.48

组成

元素组成（原子分数）

组成信息

化学式

La2ThP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5975

eV/atom

校正后总能量

-172.3678

原始总能量

-172.3678

电子结构

间接带隙

0.0000

直接带隙

0.0054

费米能级态密度

5.5189

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

La2ThP3

计算时间

2023-08-24 08:24:35.717580

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: agm005657405).

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 agm005657405
data_agm005657405
_cell_length_a     7.31707
_cell_length_b     7.31707
_cell_length_c     13.36813
_cell_angle_alpha  100.51132
_cell_angle_beta   100.51132
_cell_angle_gamma  109.47586
_cell_volume       640.19656
_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 0.99920 0.49920 0.99841 1.00000
  La2 La 0.41734 0.41734 0.83467 1.00000
  La3 La 0.83266 0.33266 0.66533 1.00000
  La4 La 0.25080 0.25080 0.50159 1.00000
  La5 La 0.74920 0.74920 0.49841 1.00000
  La6 La 0.66734 0.16734 0.33467 1.00000
  La7 La 0.58266 0.58266 0.16533 1.00000
  La8 La 0.50080 0.00080 0.00159 1.00000
  Th1 Th 0.91652 0.91652 0.83305 1.00000
  Th2 Th 0.33347 0.83347 0.66695 1.00000
  Th3 Th 0.16653 0.66653 0.33305 1.00000
  Th4 Th 0.08348 0.08348 0.16695 1.00000
  P1 P 0.16513 0.67345 0.83030 1.00000
  P2 P 0.66517 0.15685 0.83030 1.00000
  P3 P 0.08487 0.07655 0.66970 1.00000
  P4 P 0.58483 0.59315 0.66970 1.00000
  P5 P 0.00862 0.50862 0.50000 1.00000
  P6 P 0.49138 0.99138 0.50000 1.00000
  P7 P 0.40685 0.41517 0.33030 1.00000
  P8 P 0.92345 0.91513 0.33030 1.00000
  P9 P 0.84315 0.33483 0.16970 1.00000
  P10 P 0.32655 0.83487 0.16970 1.00000
  P11 P 0.24138 0.24138 1.00000 1.00000
  P12 P 0.75862 0.75862 0.00000 1.00000

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