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Li2PmSnSe4

Alexandria ALEX

Alex-ID: agm004819782 · 空间群: I-4m2 (#119)

基础信息

化学式
Li2PmSnSe4
Alex-ID
agm004819782
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
192.55
ų
晶胞参数 a
5.7648
Å
晶胞参数 b
5.7648
Å
晶胞参数 c
7.0843
Å
α 角
114.01
°
β 角
114.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2PmSnSe4
Li
2.00 · 25.0%
Pm
1.00 · 12.5%
Sn
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-1.1519
eV/atom
校正后总能量
-35.7584
eV
原始总能量
-35.7584
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
2.4183
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_35_spg8

分解产物

LiPmSe2 Li2SnSe3 SnSe

计算时间

2023-01-26 05:15:09.855573

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: agm004819782).

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 agm004819782
data_agm004819782
_cell_length_a     5.76475
_cell_length_b     5.76475
_cell_length_c     7.08431
_cell_angle_alpha  114.00759
_cell_angle_beta   114.00759
_cell_angle_gamma  90.00139
_cell_volume       192.55181
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.99728 0.49728 0.99456 1.00000
  Se2 Se 0.50272 0.00272 0.00544 1.00000
  Se3 Se 0.75470 0.75470 0.50939 1.00000
  Se4 Se 0.24530 0.24530 0.49061 1.00000
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