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Be3Pt2

Alexandria ALEX

Alex-ID: agm005408759 · 空间群: R-3m (#166)

基础信息

化学式
Be3Pt2
Alex-ID
agm005408759
元素数
2
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
59.78
ų
晶胞参数 a
9.2077
Å
晶胞参数 b
9.2077
Å
晶胞参数 c
9.2077
Å
α 角
17.23
°
β 角
17.23
°
γ 角
17.23
°

组成

元素组成(原子分数)
组成信息
化学式
Be3Pt2
Be
3.00 · 60.0%
Pt
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.4632
eV/atom
形成能
-0.2144
eV/atom
校正后总能量
-24.4269
eV
原始总能量
-24.4269
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
2.6362
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3_656_spg166

分解产物

Be2Pt BePt

计算时间

2023-03-17 10:33:07.205205

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: agm005408759).

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 agm005408759
data_agm005408759
_cell_length_a     9.20767
_cell_length_b     9.20767
_cell_length_c     9.20767
_cell_angle_alpha  17.23186
_cell_angle_beta   17.23186
_cell_angle_gamma  17.23186
_cell_volume       59.77593
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.80137 0.80137 0.80137 1.00000
  Be3 Be 0.19863 0.19863 0.19863 1.00000
  Pt1 Pt 0.59956 0.59956 0.59956 1.00000
  Pt2 Pt 0.40044 0.40044 0.40044 1.00000
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