La4S2Cl3

Alexandria ALEX

Alex-ID: agm005693607 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

La4S2Cl3

Alex-ID

agm005693607

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

254.49

Å³

晶胞参数 a

4.1664

晶胞参数 b

4.1664

晶胞参数 c

16.9282

α 角

90.06

β 角

89.94

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

La4S2Cl3

4.00 · 44.4%

2.00 · 22.2%

3.00 · 33.3%

能量与稳定性

凸包上方能量

0.0103

eV/atom

形成能

-2.4034

eV/atom

校正后总能量

-53.3568

原始总能量

-52.0299

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.2412

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

La2SCl2 La LaS

计算时间

2023-06-29 01:01:06.508877

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: agm005693607).

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 agm005693607
data_agm005693607
_cell_length_a     4.16637
_cell_length_b     4.16637
_cell_length_c     16.92819
_cell_angle_alpha  90.05698
_cell_angle_beta   89.94302
_cell_angle_gamma  119.99775
_cell_volume       254.48782
_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 0.33362 0.66638 0.89033 1.00000
  La2 La 0.99919 0.00081 0.29404 1.00000
  La3 La 0.00081 0.99919 0.70596 1.00000
  La4 La 0.66638 0.33362 0.10967 1.00000
  S1 S 0.66720 0.33280 0.79773 1.00000
  S2 S 0.33280 0.66720 0.20227 1.00000
  Cl1 Cl 0.66568 0.33432 0.39479 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
  Cl3 Cl 0.33432 0.66568 0.60521 1.00000

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