Li5(TaS2)7

Alexandria ALEX

Alex-ID: agm008017403 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Li5(TaS2)7

Alex-ID

agm008017403

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

888.61

Å³

晶胞参数 a

12.1128

晶胞参数 b

12.1128

晶胞参数 c

16.4612

α 角

53.52

β 角

53.52

γ 角

27.74

组成

元素组成（原子分数）

组成信息

化学式

Li5(TaS2)7

10.00 · 19.2%

14.00 · 26.9%

28.00 · 53.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6209

eV/atom

校正后总能量

-384.9297

原始总能量

-366.3528

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

13.1607

总磁矩

0.0000

μB

其他信息

原型 ID

A5B7C14_0_spg15

分解产物

Li5(TaS2)7

计算时间

2024-08-25 00:06:59.402100

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: agm008017403).

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 agm008017403
data_agm008017403
_cell_length_a     12.11278
_cell_length_b     12.11278
_cell_length_c     16.46124
_cell_angle_alpha  53.51824
_cell_angle_beta   53.51824
_cell_angle_gamma  27.73708
_cell_volume       888.60792
_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
  Li1 Li 0.92562 0.42528 0.00004 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.71589 0.21395 0.49996 1.00000
  Li4 Li 0.78605 0.28411 0.00004 1.00000
  Li5 Li 0.07438 0.57472 0.99996 1.00000
  Li6 Li 0.28411 0.78605 0.50004 1.00000
  Li7 Li 0.21395 0.71589 0.99996 1.00000
  Li8 Li 0.42528 0.92562 0.50004 1.00000
  Li9 Li 0.57472 0.07438 0.49996 1.00000
  Li10 Li 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.60455 0.10932 0.75060 1.00000
  Ta2 Ta 0.82064 0.32221 0.24959 1.00000
  Ta3 Ta 0.74915 0.25085 0.75000 1.00000
  Ta4 Ta 0.17936 0.67779 0.75041 1.00000
  Ta5 Ta 0.39545 0.89068 0.24940 1.00000
  Ta6 Ta 0.89068 0.39545 0.74940 1.00000
  Ta7 Ta 0.53547 0.03573 0.24961 1.00000
  Ta8 Ta 0.32221 0.82064 0.74959 1.00000
  Ta9 Ta 0.67779 0.17936 0.25041 1.00000
  Ta10 Ta 0.96427 0.46453 0.25039 1.00000
  Ta11 Ta 0.46453 0.96427 0.75039 1.00000
  Ta12 Ta 0.10932 0.60455 0.25060 1.00000
  Ta13 Ta 0.25085 0.74915 0.25000 1.00000
  Ta14 Ta 0.03573 0.53547 0.74961 1.00000
  S1 S 0.88889 0.72136 0.87109 1.00000
  S2 S 0.46140 0.29315 0.87089 1.00000
  S3 S 0.56405 0.39636 0.63001 1.00000
  S4 S 0.43595 0.60364 0.36999 1.00000
  S5 S 0.53860 0.70685 0.12911 1.00000
  S6 S 0.60364 0.43595 0.86999 1.00000
  S7 S 0.68306 0.84977 0.12935 1.00000
  S8 S 0.99147 0.82465 0.63076 1.00000
  S9 S 0.58059 0.74452 0.37001 1.00000
  S10 S 0.70685 0.53860 0.62911 1.00000
  S11 S 0.74452 0.58059 0.87001 1.00000
  S12 S 0.03069 0.86709 0.87004 1.00000
  S13 S 0.84977 0.68306 0.62935 1.00000
  S14 S 0.11111 0.27864 0.12891 1.00000
  S15 S 0.72136 0.88889 0.37109 1.00000
  S16 S 0.82465 0.99147 0.13076 1.00000
  S17 S 0.00853 0.17535 0.36924 1.00000
  S18 S 0.13291 0.96931 0.62996 1.00000
  S19 S 0.17535 0.00853 0.86924 1.00000
  S20 S 0.27864 0.11111 0.62891 1.00000
  S21 S 0.25548 0.41941 0.12999 1.00000
  S22 S 0.15023 0.31694 0.37065 1.00000
  S23 S 0.86709 0.03069 0.37004 1.00000
  S24 S 0.31694 0.15023 0.87065 1.00000
  S25 S 0.41941 0.25548 0.62999 1.00000
  S26 S 0.29315 0.46140 0.37089 1.00000
  S27 S 0.39636 0.56405 0.13001 1.00000
  S28 S 0.96931 0.13291 0.12996 1.00000

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