CaSm2(SiS4)2

Alexandria ALEX

Alex-ID: agm019654885 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

CaSm2(SiS4)2

Alex-ID

agm019654885

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

606.58

Å³

晶胞参数 a

8.9133

晶胞参数 b

8.9133

晶胞参数 c

10.1010

α 角

64.60

β 角

115.40

γ 角

119.44

组成

元素组成（原子分数）

组成信息

化学式

CaSm2(SiS4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0058

eV/atom

形成能

-1.8670

eV/atom

校正后总能量

-159.1716

原始总能量

-148.5562

电子结构

间接带隙

2.6983

直接带隙

2.7219

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D8_72_spg9

分解产物

Ca2SiS4 Sm4(SiS4)3

计算时间

2025-01-01 06:58:19

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: agm019654885).

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 agm019654885
data_agm019654885
_cell_length_a     8.91333
_cell_length_b     8.91333
_cell_length_c     10.10096
_cell_angle_alpha  64.60467
_cell_angle_beta   115.39533
_cell_angle_gamma  119.44436
_cell_volume       606.57748
_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
  Ca1 Ca 0.75837 0.08340 0.25901 1.00000
  Ca2 Ca 0.91660 0.24163 0.75901 1.00000
  Sm1 Sm 0.05878 0.74775 0.24993 1.00000
  Sm2 Sm 0.43929 0.43768 0.24395 1.00000
  Sm3 Sm 0.25225 0.94122 0.74993 1.00000
  Sm4 Sm 0.56232 0.56071 0.74395 1.00000
  Si1 Si 0.84877 0.66754 0.52256 1.00000
  Si2 Si 0.33246 0.15123 0.02256 1.00000
  Si3 Si 0.16947 0.34962 0.47694 1.00000
  Si4 Si 0.65038 0.83053 0.97694 1.00000
  S1 S 0.61625 0.72800 0.43501 1.00000
  S2 S 0.07320 0.89144 0.45442 1.00000
  S3 S 0.79159 0.45983 0.43464 1.00000
  S4 S 0.10856 0.92680 0.95442 1.00000
  S5 S 0.27200 0.38375 0.93501 1.00000
  S6 S 0.54017 0.20841 0.93464 1.00000
  S7 S 0.40355 0.28812 0.55523 1.00000
  S8 S 0.97222 0.11877 0.57372 1.00000
  S9 S 0.23586 0.57432 0.54535 1.00000
  S10 S 0.88123 0.02778 0.07372 1.00000
  S11 S 0.71188 0.59645 0.05523 1.00000
  S12 S 0.42568 0.76414 0.04535 1.00000
  S13 S 0.08699 0.42638 0.23331 1.00000
  S14 S 0.57362 0.91301 0.73331 1.00000
  S15 S 0.91640 0.58579 0.76597 1.00000
  S16 S 0.41421 0.08360 0.26597 1.00000

获取直接链接