RbTm2Ag3S5

Alexandria ALEX

Alex-ID: agm020042382 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

RbTm2Ag3S5

Alex-ID

agm020042382

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

510.71

Å³

晶胞参数 a

7.7222

晶胞参数 b

7.7222

晶胞参数 c

16.7660

α 角

90.00

β 角

90.00

γ 角

149.28

组成

元素组成（原子分数）

组成信息

化学式

RbTm2Ag3S5

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

0.0023

eV/atom

形成能

-1.4843

eV/atom

校正后总能量

-110.8569

原始总能量

-104.2223

电子结构

间接带隙

1.4079

直接带隙

1.4079

费米能级态密度

-0.0001

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D5_8_spg63

分解产物

TmAgS2 RbAg5S3 RbTm3S5

计算时间

2024-11-03 03:36:13.676666

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: agm020042382).

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 agm020042382
data_agm020042382
_cell_length_a     7.72224
_cell_length_b     7.72224
_cell_length_c     16.76601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  149.28230
_cell_volume       510.71062
_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 0.56663 0.43337 0.75000 1.00000
  Rb2 Rb 0.43337 0.56663 0.25000 1.00000
  Tm1 Tm 0.69536 0.30464 0.40340 1.00000
  Tm2 Tm 0.30464 0.69536 0.59660 1.00000
  Tm3 Tm 0.69536 0.30464 0.09660 1.00000
  Tm4 Tm 0.30464 0.69536 0.90340 1.00000
  Ag1 Ag 0.84723 0.15277 0.75000 1.00000
  Ag2 Ag 0.15277 0.84723 0.25000 1.00000
  Ag3 Ag 0.08010 0.91990 0.94889 1.00000
  Ag4 Ag 0.91990 0.08010 0.05111 1.00000
  Ag5 Ag 0.08010 0.91990 0.55111 1.00000
  Ag6 Ag 0.91990 0.08010 0.44889 1.00000
  S1 S 0.07433 0.92567 0.38554 1.00000
  S2 S 0.92567 0.07433 0.61446 1.00000
  S3 S 0.07433 0.92567 0.11446 1.00000
  S4 S 0.92567 0.07433 0.88554 1.00000
  S5 S 0.68388 0.31612 0.93332 1.00000
  S6 S 0.31612 0.68388 0.06668 1.00000
  S7 S 0.68388 0.31612 0.56668 1.00000
  S8 S 0.31612 0.68388 0.43332 1.00000
  S9 S 0.24573 0.75427 0.75000 1.00000
  S10 S 0.75427 0.24573 0.25000 1.00000

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