LaS14I

Alexandria ALEX

Alex-ID: agm005756812 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LaS14I

Alex-ID

agm005756812

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,156.96

Å³

晶胞参数 a

8.2901

晶胞参数 b

12.8291

晶胞参数 c

12.8286

α 角

70.89

β 角

68.94

γ 角

68.94

组成

元素组成（原子分数）

组成信息

化学式

LaS14I

2.00 · 6.3%

28.00 · 87.5%

2.00 · 6.3%

能量与稳定性

凸包上方能量

0.0508

eV/atom

形成能

-0.7829

eV/atom

校正后总能量

-153.5750

原始总能量

-134.9981

电子结构

间接带隙

0.9191

直接带隙

0.9250

费米能级态密度

-0.2008

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_114_spg15

分解产物

LaS2 LaS10 S8I

计算时间

2023-07-21 03:29:36.323207

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: agm005756812).

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 agm005756812
data_agm005756812
_cell_length_a     8.29010
_cell_length_b     12.82906
_cell_length_c     12.82863
_cell_angle_alpha  70.88721
_cell_angle_beta   68.94079
_cell_angle_gamma  68.93607
_cell_volume       1156.96399
_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 0.50000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58575 0.55624 0.19485 1.00000
  S2 S 0.41425 0.44376 0.80515 1.00000
  S3 S 0.08570 0.69485 0.05624 1.00000
  S4 S 0.91431 0.30515 0.94376 1.00000
  S5 S 0.12770 0.17458 0.52548 1.00000
  S6 S 0.87230 0.82542 0.47452 1.00000
  S7 S 0.62770 0.02548 0.67458 1.00000
  S8 S 0.37230 0.97452 0.32542 1.00000
  S9 S 0.22298 0.01407 0.72553 1.00000
  S10 S 0.77702 0.98593 0.27447 1.00000
  S11 S 0.72295 0.22553 0.51407 1.00000
  S12 S 0.27705 0.77447 0.48593 1.00000
  S13 S 0.71647 0.62394 0.25612 1.00000
  S14 S 0.68760 0.36957 0.74503 1.00000
  S15 S 0.21645 0.75612 0.12394 1.00000
  S16 S 0.18762 0.24503 0.86957 1.00000
  S17 S 0.28353 0.37606 0.74388 1.00000
  S18 S 0.31240 0.63043 0.25497 1.00000
  S19 S 0.78354 0.24388 0.87606 1.00000
  S20 S 0.81238 0.75497 0.13043 1.00000
  S21 S 0.50105 0.89472 0.75475 1.00000
  S22 S 0.86484 0.11503 0.27888 1.00000
  S23 S 0.00101 0.25474 0.39473 1.00000
  S24 S 0.36489 0.77887 0.61503 1.00000
  S25 S 0.49895 0.10528 0.24525 1.00000
  S26 S 0.13516 0.88497 0.72112 1.00000
  S27 S 0.99899 0.74526 0.60527 1.00000
  S28 S 0.63511 0.22113 0.38497 1.00000
  I1 I 0.25002 0.31845 0.18155 1.00000
  I2 I 0.74998 0.68155 0.81845 1.00000

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