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Cs3Dy2S5

Alexandria ALEX

Alex-ID: agm012174309 · 空间群: P4/mbm (#127)

基础信息

化学式
Cs3Dy2S5
Alex-ID
agm012174309
元素数
3
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
626.40
ų
晶胞参数 a
13.1011
Å
晶胞参数 b
13.1011
Å
晶胞参数 c
3.6495
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Dy2S5
Cs
6.00 · 30.0%
Dy
4.00 · 20.0%
S
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2056
eV/atom
形成能
-1.7847
eV/atom
校正后总能量
-100.5220
eV
原始总能量
-93.8874
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
16.8823
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_3_spg127

分解产物

CsDyS2 CsS

计算时间

2024-06-01 21:06:18.704569

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: agm012174309).

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 agm012174309
data_agm012174309
_cell_length_a     13.10110
_cell_length_b     13.10110
_cell_length_c     3.64953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       626.40012
_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
  Cs1 Cs 0.81732 0.31732 0.00000 1.00000
  Cs2 Cs 0.18268 0.68268 0.00000 1.00000
  Cs3 Cs 0.68268 0.81732 0.00000 1.00000
  Cs4 Cs 0.31732 0.18268 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.00000 1.00000
  Cs6 Cs 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.61524 0.11524 0.00000 1.00000
  Dy2 Dy 0.38476 0.88476 0.00000 1.00000
  Dy3 Dy 0.88476 0.61524 0.00000 1.00000
  Dy4 Dy 0.11524 0.38476 0.00000 1.00000
  S1 S 0.73676 0.56904 0.50000 1.00000
  S2 S 0.26324 0.43096 0.50000 1.00000
  S3 S 0.43096 0.73676 0.50000 1.00000
  S4 S 0.56904 0.26324 0.50000 1.00000
  S5 S 0.76324 0.06904 0.50000 1.00000
  S6 S 0.23676 0.93096 0.50000 1.00000
  S7 S 0.06904 0.23676 0.50000 1.00000
  S8 S 0.93096 0.76324 0.50000 1.00000
  S9 S 0.50000 0.00000 0.50000 1.00000
  S10 S 0.00000 0.50000 0.50000 1.00000
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