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ErSi2Sn2Pt7

Alexandria ALEX

Alex-ID: agm004591109 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
ErSi2Sn2Pt7
Alex-ID
agm004591109
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
235.47
ų
晶胞参数 a
3.9414
Å
晶胞参数 b
3.9414
Å
晶胞参数 c
15.4041
Å
α 角
82.76
°
β 角
82.76
°
γ 角
90.02
°

组成

元素组成（原子分数）
组成信息
化学式
ErSi2Sn2Pt7
Er
1.00 · 8.3%
Si
2.00 · 16.7%
Sn
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.6843
eV/atom
校正后总能量
-74.2428
eV
原始总能量
-74.2428
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
3.3480
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_158_spg139

分解产物

Er3Si2Pt7 SiPt2 SnPt

计算时间

2022-06-26 05:23:07.556232

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: agm004591109).

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 agm004591109
data_agm004591109
_cell_length_a     3.94142
_cell_length_b     3.94142
_cell_length_c     15.40413
_cell_angle_alpha  82.76363
_cell_angle_beta   82.76363
_cell_angle_gamma  90.02125
_cell_volume       235.47066
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61654 0.61654 0.76323 1.00000
  Si2 Si 0.38346 0.38346 0.23677 1.00000
  Sn1 Sn 0.78928 0.78928 0.42242 1.00000
  Sn2 Sn 0.21072 0.21072 0.57758 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30430 0.30430 0.39107 1.00000
  Pt3 Pt 0.69570 0.69570 0.60893 1.00000
  Pt4 Pt 0.92815 0.42826 0.14625 1.00000
  Pt5 Pt 0.42826 0.92815 0.14625 1.00000
  Pt6 Pt 0.57174 0.07185 0.85375 1.00000
  Pt7 Pt 0.07185 0.57174 0.85375 1.00000
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