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La3Pm3Sn4

Alexandria ALEX

Alex-ID: agm008408014 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
La3Pm3Sn4
Alex-ID
agm008408014
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
317.88
ų
晶胞参数 a
8.4839
Å
晶胞参数 b
8.4839
Å
晶胞参数 c
4.4165
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.32
°

组成

元素组成（原子分数）
组成信息
化学式
La3Pm3Sn4
La
3.00 · 30.0%
Pm
3.00 · 30.0%
Sn
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
-0.6846
eV/atom
校正后总能量
-51.8919
eV
原始总能量
-51.8919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
13.0146
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_15_spg38

分解产物

La2Pm3Sn4 Pm5Sn3 La4PmSn3

计算时间

2024-06-27 14:37:33.219244

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: agm008408014).

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 agm008408014
data_agm008408014
_cell_length_a     8.48388
_cell_length_b     8.48388
_cell_length_c     4.41650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.31714
_cell_volume       317.87787
_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
  La1 La 0.99951 0.50259 0.00000 1.00000
  La2 La 0.50259 0.99951 0.00000 1.00000
  La3 La 0.82986 0.82986 0.50000 1.00000
  Pm1 Pm 0.17078 0.17078 0.50000 1.00000
  Pm2 Pm 0.32865 0.66819 0.50000 1.00000
  Pm3 Pm 0.66819 0.32865 0.50000 1.00000
  Sn1 Sn 0.37071 0.37071 0.00000 1.00000
  Sn2 Sn 0.62288 0.62288 0.00000 1.00000
  Sn3 Sn 0.87332 0.13350 0.00000 1.00000
  Sn4 Sn 0.13350 0.87332 0.00000 1.00000
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