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Pm6ThSn4

Alexandria ALEX

Alex-ID: agm003661749 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Pm6ThSn4
Alex-ID
agm003661749
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
386.70
ų
晶胞参数 a
8.2375
Å
晶胞参数 b
8.2375
Å
晶胞参数 c
8.2375
Å
α 角
87.64
°
β 角
121.37
°
γ 角
121.37
°

组成

元素组成（原子分数）
组成信息
化学式
Pm6ThSn4
Pm
6.00 · 54.5%
Th
1.00 · 9.1%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.3490
eV/atom
形成能
-0.3141
eV/atom
校正后总能量
-55.3924
eV
原始总能量
-55.3924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
13.8565
总磁矩
0.0507
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Th3Sn2 Pm5Sn3 Th

计算时间

2022-04-08 13:34:12.890005

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: agm003661749).

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 agm003661749
data_agm003661749
_cell_length_a     8.23750
_cell_length_b     8.23750
_cell_length_c     8.23750
_cell_angle_alpha  87.63973
_cell_angle_beta   121.37193
_cell_angle_gamma  121.37193
_cell_volume       386.69614
_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
  Pm1 Pm 0.00000 0.82973 0.51137 1.00000
  Pm2 Pm 0.00000 0.51137 0.82973 1.00000
  Pm3 Pm 0.68163 0.17027 0.17027 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.31837 0.48863 0.48863 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.18149 0.62962 1.00000
  Sn2 Sn 0.55188 0.37038 0.37038 1.00000
  Sn3 Sn 0.00000 0.62962 0.18149 1.00000
  Sn4 Sn 0.44812 0.81851 0.81851 1.00000
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