CaNd2Si2S8I

Alexandria ALEX

Alex-ID: agm010594573 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CaNd2Si2S8I

Alex-ID

agm010594573

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

689.79

Å³

晶胞参数 a

8.9024

晶胞参数 b

8.9024

晶胞参数 c

11.1007

α 角

85.89

β 角

85.89

γ 角

51.87

组成

元素组成（原子分数）

组成信息

化学式

CaNd2Si2S8I

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.0789

eV/atom

形成能

-1.6784

eV/atom

校正后总能量

-160.9198

原始总能量

-150.3044

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.5311

总磁矩

-0.0003

μB

其他信息

原型 ID

ABC2D2E8_41_spg15

分解产物

Nd4(SiS4)3 Ca2SiS4 NdS18 CaI2 SiS2

计算时间

2024-07-13 16:41:51.445346

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: agm010594573).

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 agm010594573
data_agm010594573
_cell_length_a     8.90240
_cell_length_b     8.90240
_cell_length_c     11.10068
_cell_angle_alpha  85.89018
_cell_angle_beta   85.89018
_cell_angle_gamma  51.86555
_cell_volume       689.78544
_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 0.56565 0.43435 0.75000 1.00000
  Ca2 Ca 0.43435 0.56565 0.25000 1.00000
  Nd1 Nd 0.32923 0.07444 0.81343 1.00000
  Nd2 Nd 0.92556 0.67077 0.68657 1.00000
  Nd3 Nd 0.67077 0.92556 0.18657 1.00000
  Nd4 Nd 0.07444 0.32923 0.31343 1.00000
  Si1 Si 0.62279 0.70085 0.46220 1.00000
  Si2 Si 0.29915 0.37721 0.03780 1.00000
  Si3 Si 0.37721 0.29915 0.53780 1.00000
  Si4 Si 0.70085 0.62279 0.96220 1.00000
  S1 S 0.39686 0.89385 0.34371 1.00000
  S2 S 0.10615 0.60314 0.15629 1.00000
  S3 S 0.60314 0.10615 0.65629 1.00000
  S4 S 0.89385 0.39686 0.84371 1.00000
  S5 S 0.72427 0.41725 0.43890 1.00000
  S6 S 0.58275 0.27573 0.06110 1.00000
  S7 S 0.27573 0.58275 0.56110 1.00000
  S8 S 0.41725 0.72427 0.93890 1.00000
  S9 S 0.55661 0.74767 0.65052 1.00000
  S10 S 0.25233 0.44339 0.84948 1.00000
  S11 S 0.44339 0.25233 0.34948 1.00000
  S12 S 0.74767 0.55661 0.15052 1.00000
  S13 S 0.85103 0.71636 0.41567 1.00000
  S14 S 0.28364 0.14897 0.08433 1.00000
  S15 S 0.14897 0.28364 0.58433 1.00000
  S16 S 0.71636 0.85103 0.91567 1.00000
  I1 I 0.97572 0.02428 0.25000 1.00000
  I2 I 0.02428 0.97572 0.75000 1.00000

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