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Ba3Cu3Sn8

Alexandria ALEX

Alex-ID: agm005686673 · 空间群: C2/m (#12)

基础信息

化学式
Ba3Cu3Sn8
Alex-ID
agm005686673
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
402.26
ų
晶胞参数 a
4.6737
Å
晶胞参数 b
9.4960
Å
晶胞参数 c
10.7898
Å
α 角
60.73
°
β 角
77.49
°
γ 角
75.75
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Cu3Sn8
Ba
3.00 · 21.4%
Cu
3.00 · 21.4%
Sn
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0834
eV/atom
形成能
-0.3067
eV/atom
校正后总能量
-54.5640
eV
原始总能量
-54.5640
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6505
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

BaCuSn3 BaSn2 Cu

计算时间

2023-06-29 11:39:40.129912

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: agm005686673).

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 agm005686673
data_agm005686673
_cell_length_a     4.67373
_cell_length_b     9.49601
_cell_length_c     10.78979
_cell_angle_alpha  60.73192
_cell_angle_beta   77.49171
_cell_angle_gamma  75.75381
_cell_volume       402.25867
_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
  Ba1 Ba 0.28396 0.74855 0.68353 1.00000
  Ba2 Ba 0.71604 0.25145 0.31647 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.65816 0.70474 0.97894 1.00000
  Cu3 Cu 0.34184 0.29526 0.02106 1.00000
  Sn1 Sn 0.11268 0.18919 0.58544 1.00000
  Sn2 Sn 0.88732 0.81081 0.41456 1.00000
  Sn3 Sn 0.81922 0.44635 0.91521 1.00000
  Sn4 Sn 0.18078 0.55365 0.08479 1.00000
  Sn5 Sn 0.53146 0.65151 0.28557 1.00000
  Sn6 Sn 0.46854 0.34849 0.71443 1.00000
  Sn7 Sn 0.37602 0.00065 0.24731 1.00000
  Sn8 Sn 0.62398 0.99935 0.75269 1.00000
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