Cs9AlS7

Alexandria ALEX

Alex-ID: agm008299099 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Cs9AlS7

Alex-ID

agm008299099

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

2,599.79

Å³

晶胞参数 a

8.7254

晶胞参数 b

11.7804

晶胞参数 c

25.9977

α 角

76.62

β 角

89.98

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs9AlS7

36.00 · 52.9%

4.00 · 5.9%

28.00 · 41.2%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-1.3704

eV/atom

校正后总能量

-254.5683

原始总能量

-235.9914

电子结构

间接带隙

2.3034

直接带隙

2.3169

费米能级态密度

0.0000

总磁矩

0.2649

μB

其他信息

原型 ID

AB7C9_0_spg14

分解产物

Cs2S Cs3AlS3 CsS

计算时间

2025-02-26 18:55:21

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: agm008299099).

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 agm008299099
data_agm008299099
_cell_length_a     8.72540
_cell_length_b     11.78042
_cell_length_c     25.99770
_cell_angle_alpha  76.62479
_cell_angle_beta   89.97786
_cell_angle_gamma  90.00083
_cell_volume       2599.79263
_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
  Cs1 Cs 0.06964 0.78835 0.20448 1.00000
  Cs2 Cs 0.43076 0.78864 0.70450 1.00000
  Cs3 Cs 0.47753 0.66144 0.43739 1.00000
  Cs4 Cs 0.84963 0.38753 0.44732 1.00000
  Cs5 Cs 0.02222 0.66164 0.93728 1.00000
  Cs6 Cs 0.41536 0.15502 0.45365 1.00000
  Cs7 Cs 0.42955 0.24494 0.72042 1.00000
  Cs8 Cs 0.04324 0.27813 0.58667 1.00000
  Cs9 Cs 0.56924 0.21136 0.29550 1.00000
  Cs10 Cs 0.08467 0.15509 0.95369 1.00000
  Cs11 Cs 0.65084 0.38768 0.94768 1.00000
  Cs12 Cs 0.05225 0.91949 0.58088 1.00000
  Cs13 Cs 0.89434 0.49131 0.27764 1.00000
  Cs14 Cs 0.91533 0.84491 0.04631 1.00000
  Cs15 Cs 0.55219 0.08093 0.91914 1.00000
  Cs16 Cs 0.25268 0.94623 0.33365 1.00000
  Cs17 Cs 0.39436 0.50859 0.22230 1.00000
  Cs18 Cs 0.52247 0.33856 0.56261 1.00000
  Cs19 Cs 0.07028 0.24446 0.22056 1.00000
  Cs20 Cs 0.95676 0.72187 0.41333 1.00000
  Cs21 Cs 0.93036 0.21165 0.79552 1.00000
  Cs22 Cs 0.24722 0.94690 0.83364 1.00000
  Cs23 Cs 0.75278 0.05310 0.16636 1.00000
  Cs24 Cs 0.15037 0.61247 0.55268 1.00000
  Cs25 Cs 0.58464 0.84498 0.54635 1.00000
  Cs26 Cs 0.60564 0.49141 0.77770 1.00000
  Cs27 Cs 0.97778 0.33836 0.06272 1.00000
  Cs28 Cs 0.74732 0.05377 0.66635 1.00000
  Cs29 Cs 0.57045 0.75506 0.27958 1.00000
  Cs30 Cs 0.34916 0.61232 0.05232 1.00000
  Cs31 Cs 0.10566 0.50869 0.72236 1.00000
  Cs32 Cs 0.92972 0.75554 0.77944 1.00000
  Cs33 Cs 0.44781 0.91907 0.08086 1.00000
  Cs34 Cs 0.45698 0.27794 0.08692 1.00000
  Cs35 Cs 0.94775 0.08051 0.41912 1.00000
  Cs36 Cs 0.54302 0.72206 0.91308 1.00000
  Al1 Al 0.70401 0.54761 0.62988 1.00000
  Al2 Al 0.79616 0.54746 0.12994 1.00000
  Al3 Al 0.29599 0.45239 0.37012 1.00000
  Al4 Al 0.20384 0.45254 0.87006 1.00000
  S1 S 0.66347 0.93213 0.36498 1.00000
  S2 S 0.83636 0.93231 0.86498 1.00000
  S3 S 0.77114 0.12451 0.53168 1.00000
  S4 S 0.33653 0.06787 0.63502 1.00000
  S5 S 0.55879 0.45344 0.35608 1.00000
  S6 S 0.19562 0.30156 0.33743 1.00000
  S7 S 0.20811 0.63363 0.32467 1.00000
  S8 S 0.73795 0.57462 0.04092 1.00000
  S9 S 0.69611 0.69835 0.16267 1.00000
  S10 S 0.34006 0.03321 0.19307 1.00000
  S11 S 0.05899 0.54627 0.14388 1.00000
  S12 S 0.70827 0.36623 0.17543 1.00000
  S13 S 0.94101 0.45373 0.85612 1.00000
  S14 S 0.23797 0.42523 0.45918 1.00000
  S15 S 0.22886 0.87549 0.46832 1.00000
  S16 S 0.79189 0.36637 0.67533 1.00000
  S17 S 0.76203 0.57477 0.54082 1.00000
  S18 S 0.80438 0.69844 0.66257 1.00000
  S19 S 0.65994 0.96679 0.80693 1.00000
  S20 S 0.26205 0.42538 0.95908 1.00000
  S21 S 0.16364 0.06769 0.13502 1.00000
  S22 S 0.27110 0.87564 0.96825 1.00000
  S23 S 0.72890 0.12436 0.03175 1.00000
  S24 S 0.15996 0.03345 0.69306 1.00000
  S25 S 0.29173 0.63377 0.82457 1.00000
  S26 S 0.84004 0.96655 0.30694 1.00000
  S27 S 0.44121 0.54656 0.64392 1.00000
  S28 S 0.30389 0.30165 0.83733 1.00000

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