Rb2ZnSn3S8

Alexandria ALEX

Alex-ID: agm011663252 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Rb2ZnSn3S8

Alex-ID

agm011663252

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

1,758.93

Å³

晶胞参数 a

7.4824

晶胞参数 b

13.0709

晶胞参数 c

17.9847

α 角

89.97

β 角

90.20

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Rb2ZnSn3S8

8.00 · 14.3%

4.00 · 7.1%

12.00 · 21.4%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-1.0701

eV/atom

校正后总能量

-252.8928

原始总能量

-231.6621

电子结构

间接带隙

1.9282

直接带隙

1.9282

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_74_spg19

分解产物

RbSnS4 Rb(SnS2)4 Rb6Zn4Sn5S17 SnS2

计算时间

2025-01-11 01:56:54.937486

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: agm011663252).

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 agm011663252
data_agm011663252
_cell_length_a     7.48243
_cell_length_b     13.07087
_cell_length_c     17.98473
_cell_angle_alpha  89.97077
_cell_angle_beta   90.19533
_cell_angle_gamma  89.99487
_cell_volume       1758.92877
_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 0.79378 0.34357 0.94155 1.00000
  Rb2 Rb 0.70074 0.65670 0.44217 1.00000
  Rb3 Rb 0.29923 0.15706 0.05794 1.00000
  Rb4 Rb 0.20635 0.84363 0.55844 1.00000
  Rb5 Rb 0.16192 0.19383 0.68062 1.00000
  Rb6 Rb 0.33737 0.80717 0.18057 1.00000
  Rb7 Rb 0.66257 0.30702 0.31918 1.00000
  Rb8 Rb 0.83820 0.69382 0.81947 1.00000
  Zn1 Zn 0.98797 0.50236 0.65596 1.00000
  Zn2 Zn 0.50351 0.49724 0.15633 1.00000
  Zn3 Zn 0.49633 0.99698 0.34373 1.00000
  Zn4 Zn 0.01210 0.00251 0.84401 1.00000
  Sn1 Sn 0.72978 0.96034 0.68514 1.00000
  Sn2 Sn 0.77726 0.03973 0.18515 1.00000
  Sn3 Sn 0.22286 0.53969 0.31481 1.00000
  Sn4 Sn 0.27042 0.46021 0.81493 1.00000
  Sn5 Sn 0.70071 0.06268 0.51593 1.00000
  Sn6 Sn 0.80730 0.93748 0.01604 1.00000
  Sn7 Sn 0.19262 0.43745 0.48399 1.00000
  Sn8 Sn 0.29923 0.56292 0.98403 1.00000
  Sn9 Sn 0.50095 0.01438 0.86207 1.00000
  Sn10 Sn 0.00680 0.98552 0.36253 1.00000
  Sn11 Sn 0.99307 0.48571 0.13746 1.00000
  Sn12 Sn 0.49896 0.51428 0.63795 1.00000
  S1 S 0.50394 0.41344 0.52190 1.00000
  S2 S 0.98745 0.58587 0.02095 1.00000
  S3 S 0.01240 0.08568 0.47897 1.00000
  S4 S 0.49594 0.91360 0.97823 1.00000
  S5 S 0.97432 0.37248 0.56590 1.00000
  S6 S 0.51690 0.62780 0.06673 1.00000
  S7 S 0.48291 0.12755 0.43321 1.00000
  S8 S 0.02541 0.87250 0.93409 1.00000
  S9 S 0.76520 0.11474 0.84832 1.00000
  S10 S 0.74295 0.88476 0.34833 1.00000
  S11 S 0.25704 0.38497 0.15164 1.00000
  S12 S 0.23466 0.61466 0.65154 1.00000
  S13 S 0.73658 0.37743 0.13833 1.00000
  S14 S 0.75524 0.62266 0.63868 1.00000
  S15 S 0.24466 0.12281 0.86135 1.00000
  S16 S 0.26328 0.87720 0.36167 1.00000
  S17 S 0.50215 0.38469 0.73788 1.00000
  S18 S 0.99158 0.61559 0.23701 1.00000
  S19 S 0.00854 0.11550 0.26295 1.00000
  S20 S 0.49797 0.88482 0.76222 1.00000
  S21 S 0.97333 0.42449 0.77624 1.00000
  S22 S 0.52035 0.57441 0.27680 1.00000
  S23 S 0.47983 0.07445 0.22322 1.00000
  S24 S 0.02707 0.92482 0.72375 1.00000
  S25 S 0.67730 0.88403 0.56010 1.00000
  S26 S 0.82967 0.11615 0.06019 1.00000
  S27 S 0.17062 0.61614 0.43972 1.00000
  S28 S 0.32287 0.38421 0.94014 1.00000
  S29 S 0.67900 0.13638 0.64169 1.00000
  S30 S 0.82880 0.86379 0.14194 1.00000
  S31 S 0.17113 0.36375 0.35816 1.00000
  S32 S 0.32091 0.63636 0.85813 1.00000

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