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SnGeP

Alexandria ALEX

Alex-ID: agm005692726 · 空间群: P1 (#1)

基础信息

化学式
SnGeP
Alex-ID
agm005692726
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
149.80
ų
晶胞参数 a
3.5733
Å
晶胞参数 b
7.5829
Å
晶胞参数 c
6.8295
Å
α 角
122.04
°
β 角
103.94
°
γ 角
91.09
°

组成

元素组成(原子分数)
组成信息
化学式
SnGeP
Sn
2.00 · 33.3%
Ge
2.00 · 33.3%
P
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
0.0948
eV/atom
校正后总能量
-27.4911
eV
原始总能量
-27.4911
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0983
eV
费米能级态密度
2.6386
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_3324_spg12

分解产物

GeP Ge Sn4P3

计算时间

2023-06-18 07:45:35.320307

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: agm005692726).

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 agm005692726
data_agm005692726
_cell_length_a     3.57332
_cell_length_b     7.58294
_cell_length_c     6.82948
_cell_angle_alpha  122.04107
_cell_angle_beta   103.94112
_cell_angle_gamma  91.08966
_cell_volume       149.79889
_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
  Sn1 Sn 0.25246 0.81128 0.98980 1.00000
  Sn2 Sn 0.88447 0.63777 0.25563 1.00000
  Ge1 Ge 0.49188 0.23282 0.44366 1.00000
  Ge2 Ge 0.11463 0.01226 0.73928 1.00000
  P1 P 0.03775 0.46633 0.52325 1.00000
  P2 P 0.66003 0.24636 0.81667 1.00000
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