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Pa2Br4F5

Alexandria ALEX

Alex-ID: agm005679032 · 空间群: P2/m (#10)

基础信息

化学式
Pa2Br4F5
Alex-ID
agm005679032
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
301.36
ų
晶胞参数 a
4.5371
Å
晶胞参数 b
6.3391
Å
晶胞参数 c
10.5197
Å
α 角
84.90
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Br4F5
Pa
2.00 · 18.2%
Br
4.00 · 36.4%
F
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0783
eV/atom
形成能
-2.8990
eV/atom
校正后总能量
-64.6807
eV
原始总能量
-64.6807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
4.4597
总磁矩
1.0359
μB

其他信息

原型 ID

A2B4C5_782_spg10

分解产物

Pa2F9 PaBr5 PaF4

计算时间

2023-06-21 15:02:09.536355

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: agm005679032).

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 agm005679032
data_agm005679032
_cell_length_a     4.53705
_cell_length_b     6.33905
_cell_length_c     10.51970
_cell_angle_alpha  84.90208
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.35622
_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
  Pa1 Pa 0.00000 0.96239 0.72060 1.00000
  Pa2 Pa 0.00000 0.03761 0.27940 1.00000
  Br1 Br 0.50000 0.23229 0.63586 1.00000
  Br2 Br 0.50000 0.23137 0.13612 1.00000
  Br3 Br 0.50000 0.76771 0.36414 1.00000
  Br4 Br 0.50000 0.76863 0.86388 1.00000
  F1 F 0.00000 0.84134 0.13526 1.00000
  F2 F 0.00000 0.34019 0.33379 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.00000 0.65981 0.66621 1.00000
  F5 F 0.00000 0.15866 0.86474 1.00000
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