Ta11(GeS4)2

Alexandria ALEX

Alex-ID: agm008220175 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Ta11(GeS4)2

Alex-ID

agm008220175

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

775.97

Å³

晶胞参数 a

3.4227

晶胞参数 b

11.6232

晶胞参数 c

19.5053

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ta11(GeS4)2

22.00 · 52.4%

4.00 · 9.5%

16.00 · 38.1%

能量与稳定性

凸包上方能量

0.0238

eV/atom

形成能

-1.0126

eV/atom

校正后总能量

-387.7970

原始总能量

-377.1817

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.3136

总磁矩

0.0000

μB

其他信息

原型 ID

A2B8C11_6_spg58

分解产物

Ta3S2 Ta5S8 Ta5Ge3

计算时间

2025-03-02 05:32:40

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: agm008220175).

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 agm008220175
data_agm008220175
_cell_length_a     3.42266
_cell_length_b     11.62317
_cell_length_c     19.50534
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       775.96525
_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 0.50000 0.57781 0.61103 1.00000
  Ta2 Ta 0.50000 0.42219 0.38897 1.00000
  Ta3 Ta 0.00000 0.92219 0.11103 1.00000
  Ta4 Ta 0.00000 0.07781 0.88897 1.00000
  Ta5 Ta 0.50000 0.31329 0.54651 1.00000
  Ta6 Ta 0.50000 0.68671 0.45349 1.00000
  Ta7 Ta 0.00000 0.18671 0.04651 1.00000
  Ta8 Ta 0.00000 0.81329 0.95349 1.00000
  Ta9 Ta 0.50000 0.05876 0.75822 1.00000
  Ta10 Ta 0.50000 0.94124 0.24178 1.00000
  Ta11 Ta 0.00000 0.44124 0.25822 1.00000
  Ta12 Ta 0.00000 0.55876 0.74178 1.00000
  Ta13 Ta 0.50000 0.00000 0.00000 1.00000
  Ta14 Ta 0.00000 0.50000 0.50000 1.00000
  Ta15 Ta 0.50000 0.32583 0.71933 1.00000
  Ta16 Ta 0.50000 0.67417 0.28067 1.00000
  Ta17 Ta 0.00000 0.17417 0.21933 1.00000
  Ta18 Ta 0.00000 0.82583 0.78067 1.00000
  Ta19 Ta 0.50000 0.33342 0.14311 1.00000
  Ta20 Ta 0.50000 0.66658 0.85689 1.00000
  Ta21 Ta 0.00000 0.16658 0.64311 1.00000
  Ta22 Ta 0.00000 0.83342 0.35689 1.00000
  Ge1 Ge 0.50000 0.09152 0.13064 1.00000
  Ge2 Ge 0.50000 0.90848 0.86936 1.00000
  Ge3 Ge 0.00000 0.40848 0.63064 1.00000
  Ge4 Ge 0.00000 0.59152 0.36936 1.00000
  S1 S 0.50000 0.71279 0.71026 1.00000
  S2 S 0.50000 0.28721 0.28974 1.00000
  S3 S 0.00000 0.78721 0.21026 1.00000
  S4 S 0.00000 0.21279 0.78974 1.00000
  S5 S 0.50000 0.10506 0.55785 1.00000
  S6 S 0.50000 0.89494 0.44215 1.00000
  S7 S 0.00000 0.39494 0.05785 1.00000
  S8 S 0.00000 0.60506 0.94215 1.00000
  S9 S 0.50000 0.21137 0.94744 1.00000
  S10 S 0.50000 0.78863 0.05256 1.00000
  S11 S 0.00000 0.28863 0.44744 1.00000
  S12 S 0.00000 0.71137 0.55256 1.00000
  S13 S 0.50000 0.46300 0.81657 1.00000
  S14 S 0.50000 0.53700 0.18343 1.00000
  S15 S 0.00000 0.03700 0.31657 1.00000
  S16 S 0.00000 0.96300 0.68343 1.00000

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