LaTlS14

Alexandria ALEX

Alex-ID: agm005756533 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LaTlS14

Alex-ID

agm005756533

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,008.42

Å³

晶胞参数 a

16.5109

晶胞参数 b

14.2392

晶胞参数 c

14.2392

α 角

32.14

β 角

37.63

γ 角

37.63

组成

元素组成（原子分数）

组成信息

化学式

LaTlS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.0732

eV/atom

形成能

-0.8317

eV/atom

校正后总能量

-156.7718

原始总能量

-138.1949

电子结构

间接带隙

0.5054

直接带隙

0.6046

费米能级态密度

-0.5848

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_96_spg15

分解产物

TlS11 LaS10 LaS2

计算时间

2023-07-21 17:44:45.177208

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: agm005756533).

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

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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 agm005756533
data_agm005756533
_cell_length_a     16.51094
_cell_length_b     14.23918
_cell_length_c     14.23919
_cell_angle_alpha  32.13668
_cell_angle_beta   37.62642
_cell_angle_gamma  37.62643
_cell_volume       1008.42111
_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
  Tl1 Tl 0.25000 0.25895 0.24105 1.00000
  Tl2 Tl 0.75000 0.74105 0.75895 1.00000
  S1 S 0.75509 0.33992 0.23264 1.00000
  S2 S 0.24491 0.66008 0.76736 1.00000
  S3 S 0.25509 0.73264 0.83992 1.00000
  S4 S 0.74491 0.26736 0.16008 1.00000
  S5 S 0.19604 0.18893 0.56114 1.00000
  S6 S 0.80396 0.81107 0.43886 1.00000
  S7 S 0.69604 0.06114 0.68893 1.00000
  S8 S 0.30396 0.93886 0.31107 1.00000
  S9 S 0.10353 0.99052 0.79769 1.00000
  S10 S 0.89647 0.00948 0.20231 1.00000
  S11 S 0.60353 0.29769 0.49052 1.00000
  S12 S 0.39647 0.70231 0.50948 1.00000
  S13 S 0.81512 0.38907 0.40496 1.00000
  S14 S 0.55946 0.38989 0.93447 1.00000
  S15 S 0.31512 0.90496 0.88907 1.00000
  S16 S 0.05946 0.43447 0.88989 1.00000
  S17 S 0.18488 0.61093 0.59504 1.00000
  S18 S 0.44054 0.61011 0.06553 1.00000
  S19 S 0.68488 0.09504 0.11093 1.00000
  S20 S 0.94054 0.56553 0.11011 1.00000
  S21 S 0.42901 0.04718 0.72336 1.00000
  S22 S 0.14553 0.28717 0.04709 1.00000
  S23 S 0.92901 0.22336 0.54718 1.00000
  S24 S 0.64553 0.54709 0.78717 1.00000
  S25 S 0.57099 0.95282 0.27664 1.00000
  S26 S 0.85447 0.71283 0.95291 1.00000
  S27 S 0.07099 0.77664 0.45282 1.00000
  S28 S 0.35447 0.45291 0.21283 1.00000

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