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CsMg5Sn3

Alexandria ALEX

Alex-ID: agm012775014 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CsMg5Sn3
Alex-ID
agm012775014
元素数
3
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
530.99
ų
晶胞参数 a
8.0538
Å
晶胞参数 b
8.0538
Å
晶胞参数 c
14.8980
Å
α 角
90.00
°
β 角
90.00
°
γ 角
146.67
°

组成

元素组成（原子分数）
组成信息
化学式
CsMg5Sn3
Cs
2.00 · 11.1%
Mg
10.00 · 55.6%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2034
eV/atom
校正后总能量
-45.3370
eV
原始总能量
-45.3370
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
7.2932
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_42_spg63

分解产物

CsMg5Sn3

计算时间

2024-12-31 11:31:54

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: agm012775014).

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 agm012775014
data_agm012775014
_cell_length_a     8.05380
_cell_length_b     8.05380
_cell_length_c     14.89804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.66807
_cell_volume       530.99345
_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
  Cs1 Cs 0.16873 0.83127 0.75000 1.00000
  Cs2 Cs 0.83127 0.16873 0.25000 1.00000
  Mg1 Mg 0.19045 0.80955 0.43100 1.00000
  Mg2 Mg 0.80955 0.19045 0.93100 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.00000 0.00000 1.00000
  Mg5 Mg 0.54748 0.45252 0.14405 1.00000
  Mg6 Mg 0.45252 0.54748 0.85595 1.00000
  Mg7 Mg 0.45252 0.54748 0.64405 1.00000
  Mg8 Mg 0.19045 0.80955 0.06900 1.00000
  Mg9 Mg 0.80955 0.19045 0.56900 1.00000
  Mg10 Mg 0.54748 0.45252 0.35595 1.00000
  Sn1 Sn 0.62138 0.37862 0.95812 1.00000
  Sn2 Sn 0.10782 0.89218 0.25000 1.00000
  Sn3 Sn 0.62138 0.37862 0.54188 1.00000
  Sn4 Sn 0.37862 0.62138 0.45812 1.00000
  Sn5 Sn 0.89218 0.10782 0.75000 1.00000
  Sn6 Sn 0.37862 0.62138 0.04188 1.00000
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