LaInS14

Alexandria ALEX

Alex-ID: agm013173733 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LaInS14

Alex-ID

agm013173733

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

974.76

Å³

晶胞参数 a

11.0193

晶胞参数 b

12.0732

晶胞参数 c

11.3243

α 角

56.18

β 角

54.92

γ 角

58.08

组成

元素组成（原子分数）

组成信息

化学式

LaInS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0523

eV/atom

形成能

-0.8821

eV/atom

校正后总能量

-159.1904

原始总能量

-140.6135

电子结构

间接带隙

1.3522

直接带隙

1.3719

费米能级态密度

-0.0032

总磁矩

0.0005

μB

其他信息

原型 ID

ABC14_364_spg1

分解产物

LaS2 InS12

计算时间

2025-02-28 18:50:57.919649

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: agm013173733).

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 agm013173733
data_agm013173733
_cell_length_a     11.01934
_cell_length_b     12.07316
_cell_length_c     11.32429
_cell_angle_alpha  56.18110
_cell_angle_beta   54.91785
_cell_angle_gamma  58.08248
_cell_volume       974.75918
_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 0.97698 0.51834 0.98572 1.00000
  La2 La 0.56622 0.50414 0.00929 1.00000
  In1 In 0.24189 0.12961 0.37889 1.00000
  In2 In 0.77887 0.88921 0.60299 1.00000
  S1 S 0.74803 0.35107 0.28011 1.00000
  S2 S 0.23349 0.49142 0.70303 1.00000
  S3 S 0.25392 0.66648 0.95401 1.00000
  S4 S 0.79418 0.23434 0.16159 1.00000
  S5 S 0.96490 0.50922 0.25117 1.00000
  S6 S 0.88743 0.46977 0.80895 1.00000
  S7 S 0.62318 0.67721 0.05773 1.00000
  S8 S 0.36955 0.47750 0.90892 1.00000
  S9 S 0.01000 0.68715 0.07720 1.00000
  S10 S 0.98223 0.27687 0.95129 1.00000
  S11 S 0.54512 0.52328 0.26673 1.00000
  S12 S 0.41519 0.50724 0.69165 1.00000
  S13 S 0.32643 0.30370 0.47883 1.00000
  S14 S 0.16715 0.86789 0.30817 1.00000
  S15 S 0.81897 0.96643 0.83912 1.00000
  S16 S 0.62216 0.86239 0.35935 1.00000
  S17 S 0.67753 0.69191 0.53554 1.00000
  S18 S 0.84644 0.15318 0.66606 1.00000
  S19 S 0.21217 0.04721 0.12712 1.00000
  S20 S 0.38189 0.12081 0.64780 1.00000
  S21 S 0.94565 0.81233 0.73912 1.00000
  S22 S 0.41140 0.88744 0.37874 1.00000
  S23 S 0.41586 0.27495 0.27088 1.00000
  S24 S 0.96657 0.84959 0.35326 1.00000
  S25 S 0.11250 0.21233 0.20299 1.00000
  S26 S 0.56948 0.10278 0.66330 1.00000
  S27 S 0.59509 0.74989 0.72143 1.00000
  S28 S 0.03952 0.18434 0.61901 1.00000

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