CaY2S3

Alexandria ALEX

Alex-ID: agm034232275 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

CaY2S3

Alex-ID

agm034232275

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

522.07

Å³

晶胞参数 a

13.0713

晶胞参数 b

12.4693

晶胞参数 c

6.8379

α 角

79.40

β 角

69.66

γ 角

30.94

组成

元素组成（原子分数）

组成信息

化学式

CaY2S3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0206

eV/atom

形成能

-2.3641

eV/atom

校正后总能量

-165.9816

原始总能量

-158.0200

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

10.0397

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

CaY4S5 CaS

计算时间

2025-04-14 08:59:05

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: agm034232275).

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 agm034232275
data_agm034232275
_cell_length_a     13.07135
_cell_length_b     12.46928
_cell_length_c     6.83785
_cell_angle_alpha  79.39638
_cell_angle_beta   69.66063
_cell_angle_gamma  30.94299
_cell_volume       522.06699
_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 0.91634 0.91634 0.08366 1.00000
  Ca2 Ca 0.33366 0.33366 0.16634 1.00000
  Ca3 Ca 0.16634 0.16634 0.33366 1.00000
  Ca4 Ca 0.08366 0.08366 0.91634 1.00000
  Y1 Y 0.99989 0.99989 0.50011 1.00000
  Y2 Y 0.41551 0.41551 0.58449 1.00000
  Y3 Y 0.83449 0.83449 0.66551 1.00000
  Y4 Y 0.25011 0.25011 0.74989 1.00000
  Y5 Y 0.74989 0.74989 0.25011 1.00000
  Y6 Y 0.66551 0.66551 0.83449 1.00000
  Y7 Y 0.58449 0.58449 0.41551 1.00000
  Y8 Y 0.50011 0.50011 0.99989 1.00000
  S1 S 0.66743 0.16668 0.83199 1.00000
  S2 S 0.16668 0.66743 0.33390 1.00000
  S3 S 0.58257 0.08332 0.41801 1.00000
  S4 S 0.08332 0.58257 0.91610 1.00000
  S5 S 0.50337 0.99663 0.99663 1.00000
  S6 S 0.99663 0.50337 0.50337 1.00000
  S7 S 0.91610 0.41801 0.08332 1.00000
  S8 S 0.41801 0.91610 0.58257 1.00000
  S9 S 0.33390 0.83199 0.16668 1.00000
  S10 S 0.83199 0.33390 0.66743 1.00000
  S11 S 0.74663 0.25337 0.25337 1.00000
  S12 S 0.25337 0.74663 0.74663 1.00000

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