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Ba3Pt

Alexandria ALEX

Alex-ID: agm005489139 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba3Pt
Alex-ID
agm005489139
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
361.41
ų
晶胞参数 a
14.5968
Å
晶胞参数 b
14.5968
Å
晶胞参数 c
14.5968
Å
α 角
160.06
°
β 角
160.06
°
γ 角
28.34
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Pt
Ba
6.00 · 75.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4439
eV/atom
形成能
-0.0664
eV/atom
校正后总能量
-24.2441
eV
原始总能量
-24.2441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0411
eV
费米能级态密度
10.6468
总磁矩
0.0004
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

Ba3Pt

计算时间

2023-03-18 09:28:29.307077

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: agm005489139).

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 agm005489139
data_agm005489139
_cell_length_a     14.59682
_cell_length_b     14.59682
_cell_length_c     14.59682
_cell_angle_alpha  160.06408
_cell_angle_beta   160.06408
_cell_angle_gamma  28.33964
_cell_volume       361.40759
_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 0.11799 0.11799 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  Ba4 Ba 0.88201 0.88201 0.00000 1.00000
  Ba5 Ba 0.25000 0.75000 0.50000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.42292 0.42292 0.00000 1.00000
  Pt2 Pt 0.57708 0.57708 0.00000 1.00000
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