Sc2S9

Alexandria ALEX

Alex-ID: agm008090967 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Sc2S9

Alex-ID

agm008090967

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

582.06

Å³

晶胞参数 a

7.6805

晶胞参数 b

7.9351

晶胞参数 c

10.6339

α 角

77.72

β 角

68.58

γ 角

77.17

组成

元素组成（原子分数）

组成信息

化学式

Sc2S9

4.00 · 18.2%

18.00 · 81.8%

能量与稳定性

凸包上方能量

0.1101

eV/atom

形成能

-1.2137

eV/atom

校正后总能量

-126.3220

原始总能量

-114.3797

电子结构

间接带隙

0.9820

直接带隙

1.0913

费米能级态密度

-0.0363

总磁矩

0.0000

μB

其他信息

原型 ID

A2B9_43_spg1

分解产物

ScS9 Sc2S3

计算时间

2024-04-24 16:05:47.604151

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: agm008090967).

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 agm008090967
data_agm008090967
_cell_length_a     7.68052
_cell_length_b     7.93509
_cell_length_c     10.63394
_cell_angle_alpha  77.71779
_cell_angle_beta   68.58395
_cell_angle_gamma  77.17057
_cell_volume       582.06131
_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
  Sc1 Sc 0.33653 0.95095 0.92065 1.00000
  Sc2 Sc 0.96089 0.47896 0.84371 1.00000
  Sc3 Sc 0.83259 0.96275 0.89178 1.00000
  Sc4 Sc 0.98509 0.83874 0.42037 1.00000
  S1 S 0.11416 0.16384 0.78910 1.00000
  S2 S 0.62694 0.49860 0.97322 1.00000
  S3 S 0.36432 0.84350 0.28628 1.00000
  S4 S 0.89417 0.37690 0.50863 1.00000
  S5 S 0.80902 0.78275 0.17272 1.00000
  S6 S 0.74900 0.00927 0.30202 1.00000
  S7 S 0.49589 0.10814 0.02049 1.00000
  S8 S 0.65761 0.73849 0.84692 1.00000
  S9 S 0.08865 0.15149 0.46146 1.00000
  S10 S 0.22018 0.77978 0.17970 1.00000
  S11 S 0.63221 0.89745 0.49494 1.00000
  S12 S 0.10774 0.51240 0.00343 1.00000
  S13 S 0.02687 0.93720 0.61469 1.00000
  S14 S 0.03631 0.53173 0.56160 1.00000
  S15 S 0.57291 0.16680 0.80862 1.00000
  S16 S 0.59852 0.65275 0.29669 1.00000
  S17 S 0.15330 0.72897 0.85164 1.00000
  S18 S 0.98710 0.13854 0.00136 1.00000

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