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Cs2Dy4Cu4Te9

Alexandria ALEX

Alex-ID: agm009587771 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Dy4Cu4Te9
Alex-ID
agm009587771
元素数
4
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
586.69
ų
晶胞参数 a
8.1669
Å
晶胞参数 b
8.1669
Å
晶胞参数 c
17.7695
Å
α 角
72.51
°
β 角
72.51
°
γ 角
31.40
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Dy4Cu4Te9
Cs
2.00 · 10.5%
Dy
4.00 · 21.1%
Cu
4.00 · 21.1%
Te
9.00 · 47.4%

能量与稳定性

凸包上方能量
0.0269
eV/atom
形成能
-0.9485
eV/atom
校正后总能量
-83.0645
eV
原始总能量
-83.0645
eV

电子结构

间接带隙
0.3860
eV
直接带隙
0.6196
eV
费米能级态密度
0.0959
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C4D9_3_spg12

分解产物

CsDy3Te5 Cs(CuTe)3 Cu CuTe

计算时间

2024-05-11 04:48:02.421695

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: agm009587771).

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 agm009587771
data_agm009587771
_cell_length_a     8.16689
_cell_length_b     8.16689
_cell_length_c     17.76950
_cell_angle_alpha  72.50774
_cell_angle_beta   72.50774
_cell_angle_gamma  31.40402
_cell_volume       586.69311
_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 0.96892 0.96892 0.27497 1.00000
  Cs2 Cs 0.03108 0.03108 0.72503 1.00000
  Dy1 Dy 0.77500 0.77500 0.09965 1.00000
  Dy2 Dy 0.65318 0.65318 0.44517 1.00000
  Dy3 Dy 0.34682 0.34682 0.55483 1.00000
  Dy4 Dy 0.22500 0.22500 0.90035 1.00000
  Cu1 Cu 0.58428 0.58428 0.02652 1.00000
  Cu2 Cu 0.25368 0.25368 0.25792 1.00000
  Cu3 Cu 0.74632 0.74632 0.74208 1.00000
  Cu4 Cu 0.41572 0.41572 0.97348 1.00000
  Te1 Te 0.13941 0.13941 0.07906 1.00000
  Te2 Te 0.40105 0.40105 0.12435 1.00000
  Te3 Te 0.65962 0.65962 0.27289 1.00000
  Te4 Te 0.29359 0.29359 0.39889 1.00000
  Te5 Te 0.00000 0.00000 0.50000 1.00000
  Te6 Te 0.70641 0.70641 0.60111 1.00000
  Te7 Te 0.34038 0.34038 0.72711 1.00000
  Te8 Te 0.59895 0.59895 0.87565 1.00000
  Te9 Te 0.86059 0.86059 0.92094 1.00000
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