导航

HEAS Data Platform · 材料科学计算数据库

Y5CuS4

Alexandria ALEX

Alex-ID: agm006088091 · 空间群: C2/m (#12)

基础信息

化学式
Y5CuS4
Alex-ID
agm006088091
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
217.31
ų
晶胞参数 a
3.8969
Å
晶胞参数 b
6.8942
Å
晶胞参数 c
8.8275
Å
α 角
75.45
°
β 角
77.25
°
γ 角
73.58
°

组成

元素组成(原子分数)
组成信息
化学式
Y5CuS4
Y
5.00 · 50.0%
Cu
1.00 · 10.0%
S
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-1.9013
eV/atom
校正后总能量
-71.9978
eV
原始总能量
-69.3440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0610
eV
费米能级态密度
5.1771
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C5_503_spg12

分解产物

Y6CuS5 Y2CuS

计算时间

2023-10-18 04:48:06

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: agm006088091).

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 agm006088091
data_agm006088091
_cell_length_a     3.89690
_cell_length_b     6.89420
_cell_length_c     8.82749
_cell_angle_alpha  75.45121
_cell_angle_beta   77.24836
_cell_angle_gamma  73.58327
_cell_volume       217.31404
_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
  Y1 Y 0.19778 0.90199 0.70244 1.00000
  Y2 Y 0.80222 0.09801 0.29756 1.00000
  Y3 Y 0.39863 0.30439 0.89835 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Y5 Y 0.60137 0.69561 0.10165 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.60225 0.20163 0.59387 1.00000
  S2 S 0.19919 0.39892 0.20270 1.00000
  S3 S 0.80081 0.60108 0.79730 1.00000
  S4 S 0.39775 0.79837 0.40613 1.00000
获取直接链接