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Ba2PdF9

Alexandria ALEX

Alex-ID: agm101476166 · 空间群: P1 (#1)

基础信息

化学式
Ba2PdF9
Alex-ID
agm101476166
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
230.76
ų
晶胞参数 a
4.2895
Å
晶胞参数 b
8.0084
Å
晶胞参数 c
8.6140
Å
α 角
128.21
°
β 角
84.05
°
γ 角
90.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2PdF9
Ba
2.00 · 16.7%
Pd
1.00 · 8.3%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.2412
eV/atom
形成能
-2.6297
eV/atom
校正后总能量
-53.3797
eV
原始总能量
-53.3797
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
8.6635
总磁矩
1.0421
μB

其他信息

原型 ID

AB2C9_685_spg1

分解产物

BaF6 BaPdF6 BaF2

计算时间

2025-05-23 12:00:41

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: agm101476166).

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 agm101476166
data_agm101476166
_cell_length_a     4.28952
_cell_length_b     8.00842
_cell_length_c     8.61402
_cell_angle_alpha  128.20888
_cell_angle_beta   84.05005
_cell_angle_gamma  90.72948
_cell_volume       230.76209
_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 0.70875 0.35790 0.54183 1.00000
  Ba2 Ba 0.21834 0.78565 0.41271 1.00000
  Pd1 Pd 0.25664 0.98175 0.01968 1.00000
  F1 F 0.16373 0.41526 0.76968 1.00000
  F2 F 0.95899 0.47728 0.98426 1.00000
  F3 F 0.22611 0.50501 0.48049 1.00000
  F4 F 0.61785 0.77783 0.88494 1.00000
  F5 F 0.74870 0.53527 0.19574 1.00000
  F6 F 0.24455 0.97288 0.79157 1.00000
  F7 F 0.87587 0.16525 0.14843 1.00000
  F8 F 0.70874 0.00953 0.50443 1.00000
  F9 F 0.27172 0.01637 0.26623 1.00000
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