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Ac3Ge2Pt7

Alexandria ALEX

Alex-ID: agm024364045 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ac3Ge2Pt7
Alex-ID
agm024364045
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
264.76
ų
晶胞参数 a
4.3136
Å
晶胞参数 b
5.1411
Å
晶胞参数 c
12.0338
Å
α 角
82.79
°
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
Ac3Ge2Pt7
Ac
3.00 · 25.0%
Ge
2.00 · 16.7%
Pt
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-0.9500
eV/atom
校正后总能量
-75.5765
eV
原始总能量
-75.5765
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
4.2012
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_306_spg65

分解产物

Ac2GePt4 AcGePt3

计算时间

2024-11-14 17:52:48.055478

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: agm024364045).

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 agm024364045
data_agm024364045
_cell_length_a     4.31356
_cell_length_b     5.14113
_cell_length_c     12.03381
_cell_angle_alpha  82.78627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       264.75622
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.70539 0.63318 1.00000
  Ac3 Ac 0.50000 0.29461 0.36682 1.00000
  Ge1 Ge 0.00000 0.74085 0.22983 1.00000
  Ge2 Ge 0.00000 0.25915 0.77017 1.00000
  Pt1 Pt 0.00000 0.28986 0.18097 1.00000
  Pt2 Pt 0.00000 0.79307 0.43709 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.00000 0.71014 0.81903 1.00000
  Pt5 Pt 0.50000 0.06114 0.83800 1.00000
  Pt6 Pt 0.50000 0.93886 0.16200 1.00000
  Pt7 Pt 0.00000 0.20693 0.56291 1.00000
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