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Ca2Pm2Sn7

Alexandria ALEX

Alex-ID: agm003323391 · 空间群: Cmmm (#65)

基础信息

化学式
Ca2Pm2Sn7
Alex-ID
agm003323391
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
361.31
ų
晶胞参数 a
7.1147
Å
晶胞参数 b
7.2464
Å
晶胞参数 c
7.1147
Å
α 角
90.00
°
β 角
99.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2Pm2Sn7
Ca
2.00 · 18.2%
Pm
2.00 · 18.2%
Sn
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.4009
eV/atom
形成能
-0.1940
eV/atom
校正后总能量
-43.6590
eV
原始总能量
-43.6590
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
10.0274
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_244_spg65

分解产物

Ca2PmSn9 PmSn2 CaSn

计算时间

2022-01-24 02:39:25.703307

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: agm003323391).

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 agm003323391
data_agm003323391
_cell_length_a     7.11466
_cell_length_b     7.24644
_cell_length_c     7.11466
_cell_angle_alpha  89.99994
_cell_angle_beta   99.92774
_cell_angle_gamma  90.00006
_cell_volume       361.31021
_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
  Ca1 Ca 0.81758 0.50000 0.81758 1.00000
  Ca2 Ca 0.18242 0.50000 0.18242 1.00000
  Pm1 Pm 0.71081 0.99998 0.28919 1.00000
  Pm2 Pm 0.28919 0.00002 0.71081 1.00000
  Sn1 Sn 0.99979 0.29707 0.50034 1.00000
  Sn2 Sn 0.50034 0.70293 0.99979 1.00000
  Sn3 Sn 0.00021 0.70293 0.49966 1.00000
  Sn4 Sn 0.49966 0.29707 0.00021 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
  Sn6 Sn 0.50022 0.69615 0.49978 1.00000
  Sn7 Sn 0.49978 0.30385 0.50022 1.00000
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