Y4Bi2S9

Alexandria ALEX

Alex-ID: agm005641445 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Y4Bi2S9

Alex-ID

agm005641445

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

790.78

Å³

晶胞参数 a

6.9964

晶胞参数 b

6.9963

晶胞参数 c

18.6546

α 角

90.00

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Y4Bi2S9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0307

eV/atom

形成能

-1.8828

eV/atom

校正后总能量

-198.0071

原始总能量

-186.0648

电子结构

间接带隙

2.2333

直接带隙

2.4304

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

Y2S3 Bi2S3

计算时间

2023-06-17 01:06:59.912793

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: agm005641445).

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 agm005641445
data_agm005641445
_cell_length_a     6.99636
_cell_length_b     6.99628
_cell_length_c     18.65462
_cell_angle_alpha  89.99802
_cell_angle_beta   90.00397
_cell_angle_gamma  59.99962
_cell_volume       790.77847
_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
  Y1 Y 0.33338 0.33336 0.98331 1.00000
  Y2 Y 0.33331 0.33333 0.48335 1.00000
  Y3 Y 0.66662 0.66664 0.01669 1.00000
  Y4 Y 0.33294 0.33334 0.18367 1.00000
  Y5 Y 0.66669 0.66667 0.51665 1.00000
  Y6 Y 0.66632 0.66663 0.31632 1.00000
  Y7 Y 0.33368 0.33337 0.68368 1.00000
  Y8 Y 0.66706 0.66666 0.81633 1.00000
  Bi1 Bi 0.99967 0.00012 0.35156 1.00000
  Bi2 Bi 0.99976 0.99989 0.14837 1.00000
  Bi3 Bi 0.00033 0.99988 0.64844 1.00000
  Bi4 Bi 0.00024 0.00011 0.85163 1.00000
  S1 S 0.00036 0.30625 0.75002 1.00000
  S2 S 0.30653 0.69374 0.75005 1.00000
  S3 S 0.69405 0.00006 0.75003 1.00000
  S4 S 0.99964 0.69375 0.24998 1.00000
  S5 S 0.69347 0.30626 0.24995 1.00000
  S6 S 0.30595 0.99994 0.24997 1.00000
  S7 S 0.65359 0.96941 0.41614 1.00000
  S8 S 0.96928 0.37678 0.41618 1.00000
  S9 S 0.37654 0.65398 0.41622 1.00000
  S10 S 0.62298 0.03063 0.08383 1.00000
  S11 S 0.34607 0.62316 0.08382 1.00000
  S12 S 0.03064 0.34589 0.08373 1.00000
  S13 S 0.34641 0.03059 0.58386 1.00000
  S14 S 0.03072 0.62322 0.58382 1.00000
  S15 S 0.62346 0.34602 0.58378 1.00000
  S16 S 0.37702 0.96937 0.91617 1.00000
  S17 S 0.65393 0.37684 0.91618 1.00000
  S18 S 0.96936 0.65411 0.91627 1.00000

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