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Cs3SmDy3Te8

Alexandria ALEX

Alex-ID: agm004699862 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs3SmDy3Te8
Alex-ID
agm004699862
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
630.37
ų
晶胞参数 a
8.8944
Å
晶胞参数 b
8.8965
Å
晶胞参数 c
10.5369
Å
α 角
115.00
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3SmDy3Te8
Cs
3.00 · 20.0%
Sm
1.00 · 6.7%
Dy
3.00 · 20.0%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-1.3270
eV/atom
校正后总能量
-66.1426
eV
原始总能量
-66.1425
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
7.7157
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

CsDyTe2 SmTe3 CsSmTe2 CsDy3Te5

计算时间

2023-02-24 11:02:14.999272

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: agm004699862).

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 agm004699862
data_agm004699862
_cell_length_a     8.89444
_cell_length_b     8.89650
_cell_length_c     10.53692
_cell_angle_alpha  114.99805
_cell_angle_beta   89.99950
_cell_angle_gamma  119.98908
_cell_volume       630.36627
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26985 0.53972 0.30978 1.00000
  Te2 Te 0.73015 0.46028 0.69022 1.00000
  Te3 Te 0.76569 0.53135 0.30786 1.00000
  Te4 Te 0.23431 0.46865 0.69214 1.00000
  Te5 Te 0.76566 0.04186 0.30786 1.00000
  Te6 Te 0.23434 0.95814 0.69214 1.00000
  Te7 Te 0.27616 0.04183 0.30787 1.00000
  Te8 Te 0.72384 0.95817 0.69213 1.00000
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