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Ba3PtF12

Alexandria ALEX

Alex-ID: agm005249458 · 空间群: C2/m (#12)

基础信息

化学式
Ba3PtF12
Alex-ID
agm005249458
元素数
3
位点数
16
空间群
C2/m (#12)
晶系
monoclinic
体积
339.36
ų
晶胞参数 a
7.1820
Å
晶胞参数 b
7.1820
Å
晶胞参数 c
7.6066
Å
α 角
83.61
°
β 角
83.61
°
γ 角
117.67
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3PtF12
Ba
3.00 · 18.8%
Pt
1.00 · 6.3%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.4617
eV/atom
形成能
-2.5363
eV/atom
校正后总能量
-69.4831
eV
原始总能量
-69.4831
eV

电子结构

间接带隙
1.3632
eV
直接带隙
1.3961
eV
费米能级态密度
-0.0023
总磁矩
0.1612
μB

其他信息

原型 ID

AB3C12_35_spg12

分解产物

PtF6 BaF2

计算时间

2023-05-07 03:56:53.098492

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: agm005249458).

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 agm005249458
data_agm005249458
_cell_length_a     7.18198
_cell_length_b     7.18198
_cell_length_c     7.60655
_cell_angle_alpha  83.61391
_cell_angle_beta   83.61391
_cell_angle_gamma  117.66982
_cell_volume       339.36100
_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 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  F1 F 0.59895 0.30920 0.17891 1.00000
  F2 F 0.40105 0.69080 0.82109 1.00000
  F3 F 0.08766 0.51676 0.40860 1.00000
  F4 F 0.69080 0.40105 0.82109 1.00000
  F5 F 0.91234 0.48324 0.59140 1.00000
  F6 F 0.30920 0.59895 0.17891 1.00000
  F7 F 0.13231 0.91033 0.80504 1.00000
  F8 F 0.48324 0.91234 0.59140 1.00000
  F9 F 0.86769 0.08967 0.19496 1.00000
  F10 F 0.51676 0.08766 0.40860 1.00000
  F11 F 0.08967 0.86769 0.19496 1.00000
  F12 F 0.91033 0.13231 0.80504 1.00000
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