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Sr4Sn9Pd13

Alexandria ALEX

Alex-ID: agm008596108 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Sr4Sn9Pd13
Alex-ID
agm008596108
元素数
3
位点数
52
空间群
Pmmn (#59)
晶系
orthorhombic
体积
1,137.64
ų
晶胞参数 a
4.4420
Å
晶胞参数 b
12.0984
Å
晶胞参数 c
21.1690
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
Sr4Sn9Pd13
Sr
8.00 · 15.4%
Sn
18.00 · 34.6%
Pd
26.00 · 50.0%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-0.6739
eV/atom
校正后总能量
-255.6215
eV
原始总能量
-255.6215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0491
eV
费米能级态密度
21.4423
总磁矩
0.0000
μB

其他信息

原型 ID

A4B9C13_0_spg59

分解产物

Sr(SnPd)2 SrSn3Pd5 Sr(SnPd2)2

计算时间

2024-11-01 11:46:17.104668

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: agm008596108).

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 agm008596108
data_agm008596108
_cell_length_a     4.44199
_cell_length_b     12.09838
_cell_length_c     21.16899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1137.63902
_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
  Sr1 Sr 0.50000 0.00000 0.01344 1.00000
  Sr2 Sr 0.00000 0.50000 0.98656 1.00000
  Sr3 Sr 0.00000 0.68843 0.79493 1.00000
  Sr4 Sr 0.50000 0.81157 0.20507 1.00000
  Sr5 Sr 0.50000 0.18843 0.20507 1.00000
  Sr6 Sr 0.00000 0.31157 0.79493 1.00000
  Sr7 Sr 0.00000 0.00000 0.47587 1.00000
  Sr8 Sr 0.50000 0.50000 0.52413 1.00000
  Sn1 Sn 0.50000 0.69169 0.92411 1.00000
  Sn2 Sn 0.00000 0.50000 0.40234 1.00000
  Sn3 Sn 0.50000 0.00000 0.59766 1.00000
  Sn4 Sn 0.50000 0.50000 0.11318 1.00000
  Sn5 Sn 0.00000 0.00000 0.88682 1.00000
  Sn6 Sn 0.00000 0.31335 0.58546 1.00000
  Sn7 Sn 0.50000 0.18665 0.41454 1.00000
  Sn8 Sn 0.50000 0.81335 0.41454 1.00000
  Sn9 Sn 0.00000 0.80831 0.07589 1.00000
  Sn10 Sn 0.00000 0.19169 0.07589 1.00000
  Sn11 Sn 0.50000 0.30831 0.92411 1.00000
  Sn12 Sn 0.00000 0.00000 0.26833 1.00000
  Sn13 Sn 0.00000 0.68665 0.58546 1.00000
  Sn14 Sn 0.50000 0.50000 0.73167 1.00000
  Sn15 Sn 0.50000 0.86891 0.72723 1.00000
  Sn16 Sn 0.50000 0.13109 0.72723 1.00000
  Sn17 Sn 0.00000 0.36891 0.27277 1.00000
  Sn18 Sn 0.00000 0.63109 0.27277 1.00000
  Pd1 Pd 0.50000 0.69335 0.05186 1.00000
  Pd2 Pd 0.50000 0.19884 0.54103 1.00000
  Pd3 Pd 0.50000 0.80116 0.54103 1.00000
  Pd4 Pd 0.00000 0.69884 0.45897 1.00000
  Pd5 Pd 0.50000 0.38100 0.35550 1.00000
  Pd6 Pd 0.00000 0.11900 0.64450 1.00000
  Pd7 Pd 0.00000 0.88100 0.64450 1.00000
  Pd8 Pd 0.50000 0.61900 0.35550 1.00000
  Pd9 Pd 0.00000 0.80665 0.94814 1.00000
  Pd10 Pd 0.00000 0.19335 0.94814 1.00000
  Pd11 Pd 0.50000 0.30665 0.05186 1.00000
  Pd12 Pd 0.50000 0.00000 0.34163 1.00000
  Pd13 Pd 0.00000 0.50000 0.65837 1.00000
  Pd14 Pd 0.00000 0.00000 0.14081 1.00000
  Pd15 Pd 0.50000 0.50000 0.85919 1.00000
  Pd16 Pd 0.00000 0.00000 0.76128 1.00000
  Pd17 Pd 0.50000 0.50000 0.23872 1.00000
  Pd18 Pd 0.50000 0.68073 0.66002 1.00000
  Pd19 Pd 0.00000 0.81927 0.33998 1.00000
  Pd20 Pd 0.00000 0.18073 0.33998 1.00000
  Pd21 Pd 0.50000 0.31927 0.66002 1.00000
  Pd22 Pd 0.00000 0.62100 0.14517 1.00000
  Pd23 Pd 0.50000 0.87900 0.85483 1.00000
  Pd24 Pd 0.50000 0.12100 0.85483 1.00000
  Pd25 Pd 0.00000 0.37900 0.14517 1.00000
  Pd26 Pd 0.00000 0.30116 0.45897 1.00000
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