TaS18

Alexandria ALEX

Alex-ID: agm067598263 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TaS18

Alex-ID

agm067598263

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

647.87

Å³

晶胞参数 a

8.6212

晶胞参数 b

9.6570

晶胞参数 c

9.0640

α 角

116.93

β 角

96.81

γ 角

99.33

组成

元素组成（原子分数）

组成信息

化学式

TaS18

1.00 · 5.3%

18.00 · 94.7%

能量与稳定性

凸包上方能量

0.0567

eV/atom

形成能

-0.5975

eV/atom

校正后总能量

-97.4996

原始总能量

-85.5573

电子结构

间接带隙

0.7881

直接带隙

0.7898

费米能级态密度

-0.2465

总磁矩

0.9966

μB

其他信息

原型 ID

AB18_40_spg2

分解产物

TaS18

计算时间

2025-01-29 15:09:20

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: agm067598263).

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 agm067598263
data_agm067598263
_cell_length_a     8.62115
_cell_length_b     9.65697
_cell_length_c     9.06399
_cell_angle_alpha  116.93121
_cell_angle_beta   96.80773
_cell_angle_gamma  99.33440
_cell_volume       647.86610
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  S1 S 0.67814 0.70548 0.42765 1.00000
  S2 S 0.62753 0.30821 0.23591 1.00000
  S3 S 0.27671 0.59958 0.35548 1.00000
  S4 S 0.32186 0.29452 0.57235 1.00000
  S5 S 0.37247 0.69179 0.76409 1.00000
  S6 S 0.72329 0.40042 0.64452 1.00000
  S7 S 0.73987 0.51570 0.23842 1.00000
  S8 S 0.22796 0.72766 0.59167 1.00000
  S9 S 0.53237 0.26048 0.67108 1.00000
  S10 S 0.26013 0.48430 0.76158 1.00000
  S11 S 0.77204 0.27234 0.40833 1.00000
  S12 S 0.46763 0.73952 0.32892 1.00000
  S13 S 0.98589 0.91501 0.22017 1.00000
  S14 S 0.16103 0.84561 0.07715 1.00000
  S15 S 0.77685 0.82807 0.03006 1.00000
  S16 S 0.01411 0.08499 0.77983 1.00000
  S17 S 0.83897 0.15439 0.92285 1.00000
  S18 S 0.22315 0.17193 0.96994 1.00000

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