La5(ScTl)4

Alexandria ALEX

Alex-ID: agm005716680 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

La5(ScTl)4

Alex-ID

agm005716680

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

398.23

Å³

晶胞参数 a

4.7936

晶胞参数 b

9.4245

晶胞参数 c

9.4245

α 角

86.29

β 角

75.27

γ 角

75.27

组成

元素组成（原子分数）

组成信息

化学式

La5(ScTl)4

5.00 · 38.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0306

eV/atom

形成能

-0.2520

eV/atom

校正后总能量

-62.7047

原始总能量

-62.7047

电子结构

间接带隙

0.0000

直接带隙

0.0115

费米能级态密度

21.1717

总磁矩

1.0315

μB

其他信息

原型 ID

A4B4C5_13_spg87

分解产物

LaScTl La5Tl3 Sc

计算时间

2023-07-01 01:38:09.792366

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: agm005716680).

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 agm005716680
data_agm005716680
_cell_length_a     4.79359
_cell_length_b     9.42449
_cell_length_c     9.42449
_cell_angle_alpha  86.29171
_cell_angle_beta   75.26695
_cell_angle_gamma  75.26694
_cell_volume       398.23415
_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 0.70174 0.92802 0.66850 1.00000
  La2 La 0.29826 0.07198 0.33150 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.62976 0.66850 0.07198 1.00000
  La5 La 0.37024 0.33150 0.92802 1.00000
  Sc1 Sc 0.90263 0.52455 0.67019 1.00000
  Sc2 Sc 0.57282 0.32981 0.52455 1.00000
  Sc3 Sc 0.09737 0.47545 0.32981 1.00000
  Sc4 Sc 0.42718 0.67019 0.47545 1.00000
  Tl1 Tl 0.74513 0.31717 0.19257 1.00000
  Tl2 Tl 0.25487 0.68283 0.80743 1.00000
  Tl3 Tl 0.93770 0.80743 0.31717 1.00000
  Tl4 Tl 0.06230 0.19257 0.68283 1.00000

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