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CaY5S6

Alexandria ALEX

Alex-ID: agm034893560 · 空间群: C2/m (#12)

基础信息

化学式
CaY5S6
Alex-ID
agm034893560
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.13
ų
晶胞参数 a
8.7982
Å
晶胞参数 b
8.7982
Å
晶胞参数 c
7.8763
Å
α 角
76.91
°
β 角
103.09
°
γ 角
154.20
°

组成

元素组成(原子分数)
组成信息
化学式
CaY5S6
Ca
1.00 · 8.3%
Y
5.00 · 41.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-2.3520
eV/atom
校正后总能量
-87.3063
eV
原始总能量
-83.3256
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
5.0148
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

CaY4S5 YS

计算时间

2025-02-06 16:59:29

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: agm034893560).

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 agm034893560
data_agm034893560
_cell_length_a     8.79821
_cell_length_b     8.79821
_cell_length_c     7.87635
_cell_angle_alpha  76.90754
_cell_angle_beta   103.09246
_cell_angle_gamma  154.19588
_cell_volume       258.13198
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16975 0.83025 0.33925 1.00000
  Y2 Y 0.83025 0.16975 0.66075 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.16729 0.83271 0.82903 1.00000
  Y5 Y 0.83271 0.16729 0.17097 1.00000
  S1 S 0.66675 0.33325 0.08266 1.00000
  S2 S 0.33480 0.66520 0.41711 1.00000
  S3 S 0.33325 0.66675 0.91734 1.00000
  S4 S 0.99900 0.00100 0.74811 1.00000
  S5 S 0.00100 0.99900 0.25189 1.00000
  S6 S 0.66520 0.33480 0.58289 1.00000
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