La(CuSn)4

Alexandria ALEX

Alex-ID: agm006041069 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

La(CuSn)4

Alex-ID

agm006041069

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

385.13

Å³

晶胞参数 a

6.6846

晶胞参数 b

6.6846

晶胞参数 c

8.6192

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

La(CuSn)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1381

eV/atom

形成能

-0.1185

eV/atom

校正后总能量

-77.2899

原始总能量

-77.2899

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8683

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4_61_spg137

分解产物

LaSn3 Sn Cu

计算时间

2023-08-11 12:04:33.071555

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: agm006041069).

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 agm006041069
data_agm006041069
_cell_length_a     6.68455
_cell_length_b     6.68455
_cell_length_c     8.61923
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       385.13496
_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
  La2 La 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.18452 0.50000 0.85355 1.00000
  Cu2 Cu 0.81548 0.50000 0.85355 1.00000
  Cu3 Cu 0.50000 0.81548 0.14645 1.00000
  Cu4 Cu 0.50000 0.18452 0.14645 1.00000
  Cu5 Cu 0.00000 0.68452 0.35355 1.00000
  Cu6 Cu 0.00000 0.31548 0.35355 1.00000
  Cu7 Cu 0.31548 0.00000 0.64645 1.00000
  Cu8 Cu 0.68452 0.00000 0.64645 1.00000
  Sn1 Sn 0.50000 0.75142 0.84858 1.00000
  Sn2 Sn 0.50000 0.24858 0.84858 1.00000
  Sn3 Sn 0.75142 0.50000 0.15142 1.00000
  Sn4 Sn 0.24858 0.50000 0.15142 1.00000
  Sn5 Sn 0.25142 0.00000 0.34858 1.00000
  Sn6 Sn 0.74858 0.00000 0.34858 1.00000
  Sn7 Sn 0.00000 0.25142 0.65142 1.00000
  Sn8 Sn 0.00000 0.74858 0.65142 1.00000

获取直接链接