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Li2Pr5Sn7

Alexandria ALEX

Alex-ID: agm005255347 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式
Li2Pr5Sn7
Alex-ID
agm005255347
元素数
3
位点数
56
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,540.92
ų
晶胞参数 a
6.3222
Å
晶胞参数 b
13.8863
Å
晶胞参数 c
17.5518
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Pr5Sn7
Li
8.00 · 14.3%
Pr
20.00 · 35.7%
Sn
28.00 · 50.0%

能量与稳定性

凸包上方能量
0.0076
eV/atom
形成能
-0.6909
eV/atom
校正后总能量
-261.7616
eV
原始总能量
-261.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0394
eV
费米能级态密度
26.0556
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C7_7_spg19

分解产物

Li8Pr7Sn10 Pr3Sn4 Li(PrSn2)2

计算时间

2023-03-23 00:38:17.258360

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: agm005255347).

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 agm005255347
data_agm005255347
_cell_length_a     6.32222
_cell_length_b     13.88633
_cell_length_c     17.55184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1540.91800
_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 0.41365 0.23079 0.01943 1.00000
  Li2 Li 0.08635 0.76921 0.51943 1.00000
  Li3 Li 0.58635 0.73079 0.48057 1.00000
  Li4 Li 0.91365 0.26921 0.98057 1.00000
  Li5 Li 0.11375 0.76797 0.22798 1.00000
  Li6 Li 0.38625 0.23203 0.72798 1.00000
  Li7 Li 0.88625 0.26797 0.27202 1.00000
  Li8 Li 0.61375 0.73203 0.77202 1.00000
  Pr1 Pr 0.35880 0.18057 0.54061 1.00000
  Pr2 Pr 0.14120 0.81943 0.04061 1.00000
  Pr3 Pr 0.64120 0.68057 0.95939 1.00000
  Pr4 Pr 0.85880 0.31943 0.45939 1.00000
  Pr5 Pr 0.63907 0.00232 0.01756 1.00000
  Pr6 Pr 0.86093 0.99768 0.51756 1.00000
  Pr7 Pr 0.36093 0.50232 0.48244 1.00000
  Pr8 Pr 0.13907 0.49768 0.98244 1.00000
  Pr9 Pr 0.14501 0.49795 0.26287 1.00000
  Pr10 Pr 0.35499 0.50205 0.76287 1.00000
  Pr11 Pr 0.85499 0.99795 0.23713 1.00000
  Pr12 Pr 0.64501 0.00205 0.73713 1.00000
  Pr13 Pr 0.64686 0.42360 0.12250 1.00000
  Pr14 Pr 0.85314 0.57640 0.62250 1.00000
  Pr15 Pr 0.35314 0.92360 0.37750 1.00000
  Pr16 Pr 0.14686 0.07640 0.87750 1.00000
  Pr17 Pr 0.36366 0.17694 0.21737 1.00000
  Pr18 Pr 0.13634 0.82306 0.71737 1.00000
  Pr19 Pr 0.63634 0.67694 0.28263 1.00000
  Pr20 Pr 0.86366 0.32306 0.78263 1.00000
  Sn1 Sn 0.13640 0.06308 0.06610 1.00000
  Sn2 Sn 0.36360 0.93692 0.56610 1.00000
  Sn3 Sn 0.86360 0.56308 0.43390 1.00000
  Sn4 Sn 0.63640 0.43692 0.93390 1.00000
  Sn5 Sn 0.09613 0.12164 0.37846 1.00000
  Sn6 Sn 0.40387 0.87836 0.87846 1.00000
  Sn7 Sn 0.90387 0.62164 0.12154 1.00000
  Sn8 Sn 0.59613 0.37836 0.62154 1.00000
  Sn9 Sn 0.15118 0.05727 0.68871 1.00000
  Sn10 Sn 0.34882 0.94273 0.18871 1.00000
  Sn11 Sn 0.84882 0.55727 0.81129 1.00000
  Sn12 Sn 0.65118 0.44273 0.31129 1.00000
  Sn13 Sn 0.20190 0.69017 0.37215 1.00000
  Sn14 Sn 0.29810 0.30983 0.87215 1.00000
  Sn15 Sn 0.79810 0.19017 0.12785 1.00000
  Sn16 Sn 0.70190 0.80983 0.62785 1.00000
  Sn17 Sn 0.13395 0.34669 0.12199 1.00000
  Sn18 Sn 0.36605 0.65331 0.62199 1.00000
  Sn19 Sn 0.86605 0.84669 0.37801 1.00000
  Sn20 Sn 0.63395 0.15331 0.87801 1.00000
  Sn21 Sn 0.32757 0.31289 0.37808 1.00000
  Sn22 Sn 0.17243 0.68711 0.87808 1.00000
  Sn23 Sn 0.67243 0.81289 0.12192 1.00000
  Sn24 Sn 0.82757 0.18711 0.62192 1.00000
  Sn25 Sn 0.61286 0.12705 0.37867 1.00000
  Sn26 Sn 0.88714 0.87295 0.87867 1.00000
  Sn27 Sn 0.38714 0.62705 0.12133 1.00000
  Sn28 Sn 0.11286 0.37295 0.62133 1.00000
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