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Ba3Pt4

Alexandria ALEX

Alex-ID: agm005485322 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba3Pt4
Alex-ID
agm005485322
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
213.70
ų
晶胞参数 a
11.2171
Å
晶胞参数 b
11.2171
Å
晶胞参数 c
11.2171
Å
α 角
157.09
°
β 角
157.09
°
γ 角
32.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Pt4
Ba
3.00 · 42.9%
Pt
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.5421
eV/atom
形成能
-0.2064
eV/atom
校正后总能量
-31.5654
eV
原始总能量
-31.5654
eV

电子结构

间接带隙
0.1241
eV
直接带隙
0.3113
eV
费米能级态密度
0.9093
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_23_spg139

分解产物

BaPt Ba2Pt3

计算时间

2023-03-17 22:42:00.910813

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: agm005485322).

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 agm005485322
data_agm005485322
_cell_length_a     11.21711
_cell_length_b     11.21711
_cell_length_c     11.21711
_cell_angle_alpha  157.09015
_cell_angle_beta   157.09015
_cell_angle_gamma  32.62290
_cell_volume       213.70085
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.31007 0.31007 0.00000 1.00000
  Ba3 Ba 0.68993 0.68993 0.00000 1.00000
  Pt1 Pt 0.16239 0.16239 0.00000 1.00000
  Pt2 Pt 0.44209 0.44209 0.00000 1.00000
  Pt3 Pt 0.55791 0.55791 0.00000 1.00000
  Pt4 Pt 0.83761 0.83761 0.00000 1.00000
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