导航

HEAS Data Platform · 材料科学计算数据库

Ca4S8Cl

Alexandria ALEX

Alex-ID: agm098002960 · 空间群: Pm (#6)

基础信息

化学式
Ca4S8Cl
Alex-ID
agm098002960
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
316.24
ų
晶胞参数 a
3.9452
Å
晶胞参数 b
10.1434
Å
晶胞参数 c
10.6140
Å
α 角
56.32
°
β 角
68.20
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4S8Cl
Ca
4.00 · 30.8%
S
8.00 · 61.5%
Cl
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1115
eV/atom
形成能
-1.7286
eV/atom
校正后总能量
-64.7536
eV
原始总能量
-59.4459
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2292
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1347_spg6

分解产物

CaS11 CaS CaCl2

计算时间

2025-06-22 14:59:40

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: agm098002960).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm098002960
data_agm098002960
_cell_length_a     3.94523
_cell_length_b     10.14343
_cell_length_c     10.61398
_cell_angle_alpha  56.31868
_cell_angle_beta   68.20081
_cell_angle_gamma  90.02927
_cell_volume       316.24312
_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 0.00142 0.05571 0.84491 1.00000
  Ca2 Ca 0.01011 0.62098 0.83575 1.00000
  Ca3 Ca 0.91176 0.65035 0.43407 1.00000
  Ca4 Ca 0.01890 0.05814 0.32774 1.00000
  S1 S 0.65003 0.32154 0.19681 1.00000
  S2 S 0.59006 0.60263 0.25513 1.00000
  S3 S 0.44304 0.37887 0.90248 1.00000
  S4 S 0.71407 0.05069 0.63218 1.00000
  S5 S 0.35736 0.80958 0.48904 1.00000
  S6 S 0.46348 0.35641 0.38274 1.00000
  S7 S 0.61796 0.32550 0.72783 1.00000
  S8 S 0.48495 0.81150 0.86136 1.00000
  Cl1 Cl 0.23687 0.95810 0.10997 1.00000
获取直接链接