导航

HEAS Data Platform · 材料科学计算数据库

RbBaY2CuS5

Alexandria ALEX

Alex-ID: agm010884019 · 空间群: Cmcm (#63)

基础信息

化学式
RbBaY2CuS5
Alex-ID
agm010884019
元素数
5
位点数
20
空间群
Cmcm (#63)
晶系
orthorhombic
体积
523.35
ų
晶胞参数 a
7.6603
Å
晶胞参数 b
7.6603
Å
晶胞参数 c
17.4818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
149.32
°

组成

元素组成(原子分数)
组成信息
化学式
RbBaY2CuS5
Rb
2.00 · 10.0%
Ba
2.00 · 10.0%
Y
4.00 · 20.0%
Cu
2.00 · 10.0%
S
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-2.0796
eV/atom
校正后总能量
-122.8200
eV
原始总能量
-116.1854
eV

电子结构

间接带隙
1.1639
eV
直接带隙
1.2081
eV
费米能级态密度
-0.0049
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E5_17_spg63

分解产物

RbYS2 BaYCuS3

计算时间

2024-04-10 22:35:13.271147

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: agm010884019).

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 agm010884019
data_agm010884019
_cell_length_a     7.66026
_cell_length_b     7.66026
_cell_length_c     17.48178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.32469
_cell_volume       523.34671
_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
  Rb1 Rb 0.02114 0.97886 0.25000 1.00000
  Rb2 Rb 0.97886 0.02114 0.75000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.23178 0.76822 0.60465 1.00000
  Y2 Y 0.76822 0.23178 0.39535 1.00000
  Y3 Y 0.76822 0.23178 0.10465 1.00000
  Y4 Y 0.23178 0.76822 0.89535 1.00000
  Cu1 Cu 0.28896 0.71104 0.25000 1.00000
  Cu2 Cu 0.71104 0.28896 0.75000 1.00000
  S1 S 0.15435 0.84565 0.04728 1.00000
  S2 S 0.84565 0.15435 0.95272 1.00000
  S3 S 0.84565 0.15435 0.54728 1.00000
  S4 S 0.15435 0.84565 0.45272 1.00000
  S5 S 0.38270 0.61730 0.14304 1.00000
  S6 S 0.61730 0.38270 0.85696 1.00000
  S7 S 0.61730 0.38270 0.64304 1.00000
  S8 S 0.38270 0.61730 0.35696 1.00000
  S9 S 0.70077 0.29923 0.25000 1.00000
  S10 S 0.29923 0.70077 0.75000 1.00000
获取直接链接