Ta9(FeS3)2

Alexandria ALEX

Alex-ID: agm003242528 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ta9(FeS3)2

Alex-ID

agm003242528

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

620.52

Å³

晶胞参数 a

10.4141

晶胞参数 b

10.4141

晶胞参数 c

6.6066

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ta9(FeS3)2

18.00 · 52.9%

4.00 · 11.8%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9850

eV/atom

校正后总能量

-330.2192

原始总能量

-322.2577

电子结构

间接带隙

0.0183

直接带隙

0.1026

费米能级态密度

11.1082

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C9_9_spg189

分解产物

Ta9(FeS3)2

计算时间

2021-12-17 04:38:56.012617

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: agm003242528).

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 agm003242528
data_agm003242528
_cell_length_a     10.41411
_cell_length_b     10.41411
_cell_length_c     6.60659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       620.51510
_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 0.78379 0.52715 0.00000 1.00000
  Ta2 Ta 0.74336 0.21621 0.00000 1.00000
  Ta3 Ta 0.47285 0.25664 0.00000 1.00000
  Ta4 Ta 0.25664 0.47285 0.00000 1.00000
  Ta5 Ta 0.52715 0.78379 0.00000 1.00000
  Ta6 Ta 0.21621 0.74336 0.00000 1.00000
  Ta7 Ta 0.73519 0.19067 0.50000 1.00000
  Ta8 Ta 0.80933 0.54452 0.50000 1.00000
  Ta9 Ta 0.45548 0.26481 0.50000 1.00000
  Ta10 Ta 0.26481 0.45548 0.50000 1.00000
  Ta11 Ta 0.54452 0.80933 0.50000 1.00000
  Ta12 Ta 0.19067 0.73519 0.50000 1.00000
  Ta13 Ta 0.45935 1.00000 0.75402 1.00000
  Ta14 Ta 0.54065 0.54065 0.24598 1.00000
  Ta15 Ta 1.00000 0.45935 0.24598 1.00000
  Ta16 Ta 1.00000 0.45935 0.75402 1.00000
  Ta17 Ta 0.54065 0.54065 0.75402 1.00000
  Ta18 Ta 0.45935 1.00000 0.24598 1.00000
  Fe1 Fe 0.66667 0.33333 0.28301 1.00000
  Fe2 Fe 0.66667 0.33333 0.71699 1.00000
  Fe3 Fe 0.33333 0.66667 0.71699 1.00000
  Fe4 Fe 0.33333 0.66667 0.28301 1.00000
  S1 S 0.70191 0.00000 0.76603 1.00000
  S2 S 0.29809 0.29809 0.23397 1.00000
  S3 S 0.00000 0.70191 0.23397 1.00000
  S4 S 0.00000 0.70191 0.76603 1.00000
  S5 S 0.29809 0.29809 0.76603 1.00000
  S6 S 0.70191 0.00000 0.23397 1.00000
  S7 S 0.00000 0.27860 0.50000 1.00000
  S8 S 0.72140 0.72140 0.50000 1.00000
  S9 S 0.27860 0.00000 0.50000 1.00000
  S10 S 0.00000 0.27616 0.00000 1.00000
  S11 S 0.72384 0.72384 0.00000 1.00000
  S12 S 0.27616 0.00000 0.00000 1.00000

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