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Pa2BrCl8

Alexandria ALEX

Alex-ID: agm003523218 · 空间群: C2/m (#12)

基础信息

化学式
Pa2BrCl8
Alex-ID
agm003523218
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
470.43
ų
晶胞参数 a
9.0769
Å
晶胞参数 b
7.4465
Å
晶胞参数 c
7.4465
Å
α 角
110.43
°
β 角
87.65
°
γ 角
87.65
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2BrCl8
Pa
2.00 · 18.2%
Br
1.00 · 9.1%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-2.2138
eV/atom
校正后总能量
-55.0533
eV
原始总能量
-55.0533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
8.0749
总磁矩
1.0156
μB

其他信息

原型 ID

AB2C8_411_spg12

分解产物

PaCl5 PaBr5 PaCl4

计算时间

2022-03-14 00:21:33.484847

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: agm003523218).

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 agm003523218
data_agm003523218
_cell_length_a     9.07685
_cell_length_b     7.44647
_cell_length_c     7.44647
_cell_angle_alpha  110.43175
_cell_angle_beta   87.64886
_cell_angle_gamma  87.64886
_cell_volume       470.42578
_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 0.28895 0.12321 0.12321 1.00000
  Pa2 Pa 0.71105 0.87679 0.87679 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.71325 0.09656 0.68639 1.00000
  Cl2 Cl 0.28675 0.31361 0.90344 1.00000
  Cl3 Cl 0.57828 0.18156 0.18156 1.00000
  Cl4 Cl 0.42172 0.81844 0.81844 1.00000
  Cl5 Cl 0.71325 0.68639 0.09656 1.00000
  Cl6 Cl 0.28675 0.90344 0.31361 1.00000
  Cl7 Cl 0.20480 0.41002 0.41002 1.00000
  Cl8 Cl 0.79520 0.58998 0.58998 1.00000
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