CsSc7S11

Alexandria ALEX

Alex-ID: agm008296243 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

CsSc7S11

Alex-ID

agm008296243

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

1,733.23

Å³

晶胞参数 a

9.8184

晶胞参数 b

9.8184

晶胞参数 c

18.1645

α 角

90.00

β 角

90.00

γ 角

98.19

组成

元素组成（原子分数）

组成信息

化学式

CsSc7S11

4.00 · 5.3%

28.00 · 36.8%

44.00 · 57.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2867

eV/atom

校正后总能量

-536.1079

原始总能量

-506.9156

电子结构

间接带隙

1.3872

直接带隙

1.4493

费米能级态密度

-0.0011

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C11_3_spg64

分解产物

CsSc7S11

计算时间

2024-12-06 08:40:11

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: agm008296243).

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 agm008296243
data_agm008296243
_cell_length_a     9.81838
_cell_length_b     9.81838
_cell_length_c     18.16453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.18550
_cell_volume       1733.23156
_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 0.08634 0.08634 0.59451 1.00000
  Cs2 Cs 0.91366 0.91366 0.40549 1.00000
  Cs3 Cs 0.41366 0.41366 0.09451 1.00000
  Cs4 Cs 0.58634 0.58634 0.90549 1.00000
  Sc1 Sc 0.40693 0.40693 0.67494 1.00000
  Sc2 Sc 0.59307 0.59307 0.32506 1.00000
  Sc3 Sc 0.09307 0.09307 0.17494 1.00000
  Sc4 Sc 0.90693 0.90693 0.82506 1.00000
  Sc5 Sc 0.04725 0.30132 0.82801 1.00000
  Sc6 Sc 0.69868 0.95275 0.17199 1.00000
  Sc7 Sc 0.19868 0.45275 0.32801 1.00000
  Sc8 Sc 0.54725 0.80132 0.67199 1.00000
  Sc9 Sc 0.95275 0.69868 0.17199 1.00000
  Sc10 Sc 0.30132 0.04725 0.82801 1.00000
  Sc11 Sc 0.80132 0.54725 0.67199 1.00000
  Sc12 Sc 0.45275 0.19868 0.32801 1.00000
  Sc13 Sc 0.37623 0.62377 0.50000 1.00000
  Sc14 Sc 0.87623 0.12377 0.00000 1.00000
  Sc15 Sc 0.62377 0.37623 0.50000 1.00000
  Sc16 Sc 0.12377 0.87623 0.00000 1.00000
  Sc17 Sc 0.16613 0.67047 0.65956 1.00000
  Sc18 Sc 0.32953 0.83387 0.34044 1.00000
  Sc19 Sc 0.82953 0.33387 0.15956 1.00000
  Sc20 Sc 0.66613 0.17047 0.84044 1.00000
  Sc21 Sc 0.83387 0.32953 0.34044 1.00000
  Sc22 Sc 0.67047 0.16613 0.65956 1.00000
  Sc23 Sc 0.17047 0.66613 0.84044 1.00000
  Sc24 Sc 0.33387 0.82953 0.15956 1.00000
  Sc25 Sc 0.00000 0.50000 0.50000 1.00000
  Sc26 Sc 0.50000 0.00000 0.50000 1.00000
  Sc27 Sc 0.00000 0.50000 0.00000 1.00000
  Sc28 Sc 0.50000 0.00000 0.00000 1.00000
  S1 S 0.21273 0.46384 0.58199 1.00000
  S2 S 0.53616 0.78727 0.41801 1.00000
  S3 S 0.03616 0.28727 0.08199 1.00000
  S4 S 0.71273 0.96384 0.91801 1.00000
  S5 S 0.78727 0.53616 0.41801 1.00000
  S6 S 0.46384 0.21273 0.58199 1.00000
  S7 S 0.96384 0.71273 0.91801 1.00000
  S8 S 0.28727 0.03616 0.08199 1.00000
  S9 S 0.36852 0.62731 0.74539 1.00000
  S10 S 0.37269 0.63148 0.25461 1.00000
  S11 S 0.87269 0.13148 0.24539 1.00000
  S12 S 0.86852 0.12731 0.75461 1.00000
  S13 S 0.63148 0.37269 0.25461 1.00000
  S14 S 0.62731 0.36852 0.74539 1.00000
  S15 S 0.12731 0.86852 0.75461 1.00000
  S16 S 0.13148 0.87269 0.24539 1.00000
  S17 S 0.82859 0.34207 0.58238 1.00000
  S18 S 0.65793 0.17141 0.41762 1.00000
  S19 S 0.15793 0.67141 0.08238 1.00000
  S20 S 0.32859 0.84207 0.91762 1.00000
  S21 S 0.17141 0.65793 0.41762 1.00000
  S22 S 0.34207 0.82859 0.58238 1.00000
  S23 S 0.84207 0.32859 0.91762 1.00000
  S24 S 0.67141 0.15793 0.08238 1.00000
  S25 S 0.95982 0.69721 0.58410 1.00000
  S26 S 0.30279 0.04018 0.41590 1.00000
  S27 S 0.80279 0.54018 0.08410 1.00000
  S28 S 0.45982 0.19721 0.91590 1.00000
  S29 S 0.04018 0.30279 0.41590 1.00000
  S30 S 0.69721 0.95982 0.58410 1.00000
  S31 S 0.19721 0.45982 0.91590 1.00000
  S32 S 0.54018 0.80279 0.08410 1.00000
  S33 S 0.24430 0.24430 0.75084 1.00000
  S34 S 0.75570 0.75570 0.24916 1.00000
  S35 S 0.25570 0.25570 0.25084 1.00000
  S36 S 0.74430 0.74430 0.74916 1.00000
  S37 S 0.07534 0.07534 0.91029 1.00000
  S38 S 0.92466 0.92466 0.08971 1.00000
  S39 S 0.42466 0.42466 0.41029 1.00000
  S40 S 0.57534 0.57534 0.58971 1.00000
  S41 S 0.01019 0.51019 0.75000 1.00000
  S42 S 0.48981 0.98981 0.25000 1.00000
  S43 S 0.98981 0.48981 0.25000 1.00000
  S44 S 0.51019 0.01019 0.75000 1.00000

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