RbTm2Cu3S5

Alexandria ALEX

Alex-ID: agm019934552 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

RbTm2Cu3S5

Alex-ID

agm019934552

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

447.24

Å³

晶胞参数 a

7.2330

晶胞参数 b

7.2330

晶胞参数 c

16.3703

α 角

90.00

β 角

90.00

γ 角

148.52

组成

元素组成（原子分数）

组成信息

化学式

RbTm2Cu3S5

2.00 · 9.1%

4.00 · 18.2%

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0011

eV/atom

形成能

-1.5310

eV/atom

校正后总能量

-119.7382

原始总能量

-113.1036

电子结构

间接带隙

1.5049

直接带隙

1.6063

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D5_8_spg63

分解产物

Rb2Tm4Cu4S9 TmCuS2 RbCu3S2

计算时间

2024-12-04 15:25:51

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: agm019934552).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm019934552
data_agm019934552
_cell_length_a     7.23297
_cell_length_b     7.23297
_cell_length_c     16.37034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.51865
_cell_volume       447.24498
_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 0.56542 0.43458 0.75000 1.00000
  Rb2 Rb 0.43458 0.56542 0.25000 1.00000
  Tm1 Tm 0.69202 0.30798 0.09294 1.00000
  Tm2 Tm 0.30798 0.69202 0.59294 1.00000
  Tm3 Tm 0.30798 0.69202 0.90706 1.00000
  Tm4 Tm 0.69202 0.30798 0.40706 1.00000
  Cu1 Cu 0.08422 0.91578 0.53691 1.00000
  Cu2 Cu 0.15370 0.84630 0.25000 1.00000
  Cu3 Cu 0.91578 0.08422 0.46309 1.00000
  Cu4 Cu 0.91578 0.08422 0.03691 1.00000
  Cu5 Cu 0.84630 0.15370 0.75000 1.00000
  Cu6 Cu 0.08422 0.91578 0.96309 1.00000
  S1 S 0.93764 0.06236 0.88686 1.00000
  S2 S 0.33064 0.66936 0.43057 1.00000
  S3 S 0.06236 0.93764 0.11314 1.00000
  S4 S 0.26196 0.73804 0.75000 1.00000
  S5 S 0.66936 0.33064 0.93057 1.00000
  S6 S 0.66936 0.33064 0.56943 1.00000
  S7 S 0.06236 0.93764 0.38686 1.00000
  S8 S 0.73804 0.26196 0.25000 1.00000
  S9 S 0.33064 0.66936 0.06943 1.00000
  S10 S 0.93764 0.06236 0.61314 1.00000

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