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Ba5SrPt4

Alexandria ALEX

Alex-ID: agm006108741 · 空间群: C2/m (#12)

基础信息

化学式
Ba5SrPt4
Alex-ID
agm006108741
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
395.72
ų
晶胞参数 a
4.5828
Å
晶胞参数 b
9.0091
Å
晶胞参数 c
10.1432
Å
α 角
103.70
°
β 角
103.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5SrPt4
Ba
5.00 · 50.0%
Sr
1.00 · 10.0%
Pt
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0605
eV/atom
形成能
-0.6255
eV/atom
校正后总能量
-41.9102
eV
原始总能量
-41.9102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1018
eV
费米能级态密度
5.7885
总磁矩
0.0003
μB

其他信息

原型 ID

AB4C5_10_spg12

分解产物

Ba2Sr3Pt4 Ba2Pt BaPt

计算时间

2023-10-18 04:38:06

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: agm006108741).

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 agm006108741
data_agm006108741
_cell_length_a     4.58284
_cell_length_b     9.00910
_cell_length_c     10.14315
_cell_angle_alpha  103.69574
_cell_angle_beta   103.05629
_cell_angle_gamma  89.99999
_cell_volume       395.72418
_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 0.15969 0.32059 0.31937 1.00000
  Ba2 Ba 0.16516 0.85300 0.33032 1.00000
  Ba3 Ba 0.83484 0.14700 0.66968 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Ba5 Ba 0.84031 0.67941 0.68063 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66751 0.09444 0.33502 1.00000
  Pt2 Pt 0.99918 0.24855 0.99835 1.00000
  Pt3 Pt 0.33249 0.90556 0.66498 1.00000
  Pt4 Pt 0.00082 0.75145 0.00165 1.00000
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