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Pd2O3F

Alexandria ALEX

Alex-ID: agm005697490 · 空间群: C2/m (#12)

基础信息

化学式
Pd2O3F
Alex-ID
agm005697490
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
170.75
ų
晶胞参数 a
10.6108
Å
晶胞参数 b
10.6107
Å
晶胞参数 c
6.2934
Å
α 角
30.18
°
β 角
30.17
°
γ 角
34.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2O3F
Pd
4.00 · 33.3%
O
6.00 · 50.0%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0945
eV/atom
形成能
-0.8854
eV/atom
校正后总能量
-63.9860
eV
原始总能量
-59.7722
eV

电子结构

间接带隙
0.0552
eV
直接带隙
0.2185
eV
费米能级态密度
3.5504
总磁矩
1.8852
μB

其他信息

原型 ID

AB2C3_2203_spg166

分解产物

PdF3 Pd(OF)2 Pd2O3

计算时间

2023-08-24 02:05:38.220394

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: agm005697490).

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 agm005697490
data_agm005697490
_cell_length_a     10.61083
_cell_length_b     10.61075
_cell_length_c     6.29344
_cell_angle_alpha  30.17517
_cell_angle_beta   30.17496
_cell_angle_gamma  34.58671
_cell_volume       170.74760
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
  O1 O 0.26534 0.77124 0.74104 1.00000
  O2 O 0.77125 0.26534 0.74104 1.00000
  O3 O 0.26636 0.26635 0.75344 1.00000
  O4 O 0.22875 0.73466 0.25896 1.00000
  O5 O 0.73466 0.22876 0.25896 1.00000
  O6 O 0.73364 0.73365 0.24656 1.00000
  F1 F 0.23300 0.23299 0.34203 1.00000
  F2 F 0.76700 0.76701 0.65797 1.00000
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