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PtBrF

Alexandria ALEX

Alex-ID: agm005667075 · 空间群: Pmma (#51)

基础信息

化学式
PtBrF
Alex-ID
agm005667075
元素数
3
位点数
6
空间群
Pmma (#51)
晶系
orthorhombic
体积
120.02
ų
晶胞参数 a
5.5647
Å
晶胞参数 b
7.0472
Å
晶胞参数 c
3.5203
Å
α 角
119.62
°
β 角
89.99
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
PtBrF
Pt
2.00 · 33.3%
Br
2.00 · 33.3%
F
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2488
eV/atom
形成能
-0.5069
eV/atom
校正后总能量
-21.4045
eV
原始总能量
-21.4045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
3.4238
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_10828_spg51

分解产物

PtBr3 Pt PtF4

计算时间

2023-06-19 08:56:07.749313

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: agm005667075).

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 agm005667075
data_agm005667075
_cell_length_a     5.56471
_cell_length_b     7.04724
_cell_length_c     3.52029
_cell_angle_alpha  119.61638
_cell_angle_beta   89.99379
_cell_angle_gamma  89.99153
_cell_volume       120.01536
_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
  Pt1 Pt 0.82755 0.49282 0.94634 1.00000
  Pt2 Pt 0.32751 0.50589 0.95980 1.00000
  Br1 Br 0.82767 0.22182 0.17871 1.00000
  Br2 Br 0.32762 0.77692 0.72746 1.00000
  F1 F 0.32737 0.17914 0.62962 1.00000
  F2 F 0.82733 0.81956 0.27644 1.00000
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