Cr2Cu3(Sn3S8)2

Alexandria ALEX

Alex-ID: agm009486608 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Cr2Cu3(Sn3S8)2

Alex-ID

agm009486608

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

566.99

Å³

晶胞参数 a

7.3419

晶胞参数 b

7.3957

晶胞参数 c

10.4430

α 角

90.00

β 角

89.26

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cr2Cu3(Sn3S8)2

2.00 · 7.4%

3.00 · 11.1%

6.00 · 22.2%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.0039

eV/atom

形成能

-0.8336

eV/atom

校正后总能量

-144.2908

原始总能量

-133.6755

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

3.8098

总磁矩

5.0459

μB

其他信息

原型 ID

A2B3C6D16_0_spg6

分解产物

CrCuSnS4 SnS2 Cu3SnS4 SnS

计算时间

2024-12-09 18:27:46

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: agm009486608).

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 agm009486608
data_agm009486608
_cell_length_a     7.34185
_cell_length_b     7.39573
_cell_length_c     10.44301
_cell_angle_alpha  90.00000
_cell_angle_beta   89.26098
_cell_angle_gamma  90.00000
_cell_volume       566.99104
_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
  Cr1 Cr 0.74948 0.00000 0.75403 1.00000
  Cr2 Cr 0.24353 0.50000 0.24901 1.00000
  Cu1 Cu 0.00871 0.50000 0.86943 1.00000
  Cu2 Cu 0.50848 0.00000 0.37324 1.00000
  Cu3 Cu 0.99240 0.00000 0.12911 1.00000
  Sn1 Sn 0.74534 0.50000 0.25517 1.00000
  Sn2 Sn 0.26014 0.00000 0.74810 1.00000
  Sn3 Sn 0.99705 0.25621 0.50003 1.00000
  Sn4 Sn 0.50119 0.75022 0.99748 1.00000
  Sn5 Sn 0.99705 0.74379 0.50003 1.00000
  Sn6 Sn 0.50119 0.24978 0.99748 1.00000
  S1 S 0.74274 0.50000 0.50208 1.00000
  S2 S 0.24836 0.00000 0.00064 1.00000
  S3 S 0.24435 0.50000 0.47742 1.00000
  S4 S 0.75168 0.00000 0.98744 1.00000
  S5 S 0.01062 0.73528 0.24931 1.00000
  S6 S 0.52193 0.23101 0.75289 1.00000
  S7 S 0.01062 0.26472 0.24931 1.00000
  S8 S 0.52193 0.76899 0.75289 1.00000
  S9 S 0.24811 0.00000 0.49825 1.00000
  S10 S 0.75338 0.50000 0.00180 1.00000
  S11 S 0.75074 0.00000 0.51755 1.00000
  S12 S 0.25108 0.50000 0.01428 1.00000
  S13 S 0.98905 0.76658 0.74950 1.00000
  S14 S 0.48081 0.26553 0.24882 1.00000
  S15 S 0.98905 0.23342 0.74950 1.00000
  S16 S 0.48081 0.73447 0.24882 1.00000

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