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AcSn3Pt

Alexandria ALEX

Alex-ID: agm005777014 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
AcSn3Pt
Alex-ID
agm005777014
元素数
3
位点数
10
空间群
Cmmm (#65)
晶系
orthorhombic
体积
274.80
ų
晶胞参数 a
4.6474
Å
晶胞参数 b
4.6905
Å
晶胞参数 c
12.8227
Å
α 角
100.54
°
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
AcSn3Pt
Ac
2.00 · 20.0%
Sn
6.00 · 60.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-0.6650
eV/atom
校正后总能量
-51.0600
eV
原始总能量
-51.0600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0279
eV
费米能级态密度
4.2560
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_16_spg65

分解产物

Sn4Pt AcSn3 AcSn2Pt

计算时间

2023-07-05 20:33:53.352536

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: agm005777014).

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 agm005777014
data_agm005777014
_cell_length_a     4.64741
_cell_length_b     4.69050
_cell_length_c     12.82273
_cell_angle_alpha  100.53858
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.80342
_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
  Ac1 Ac 0.50000 0.83306 0.66611 1.00000
  Ac2 Ac 0.50000 0.16694 0.33389 1.00000
  Sn1 Sn 0.00000 0.05729 0.11458 1.00000
  Sn2 Sn 0.00000 0.94271 0.88542 1.00000
  Sn3 Sn 0.00000 0.28232 0.56464 1.00000
  Sn4 Sn 0.00000 0.71768 0.43536 1.00000
  Sn5 Sn 0.50000 0.44272 0.88545 1.00000
  Sn6 Sn 0.50000 0.55728 0.11455 1.00000
  Pt1 Pt 0.00000 0.61335 0.22670 1.00000
  Pt2 Pt 0.00000 0.38665 0.77330 1.00000
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