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Pa(BO3)2

Alexandria ALEX

Alex-ID: agm005653196 · 空间群: C2/c (#15)

基础信息

化学式
Pa(BO3)2
Alex-ID
agm005653196
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
198.93
ų
晶胞参数 a
4.2946
Å
晶胞参数 b
8.0100
Å
晶胞参数 c
8.0100
Å
α 角
75.47
°
β 角
58.21
°
γ 角
58.21
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(BO3)2
Pa
2.00 · 11.1%
B
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1296
eV/atom
形成能
-3.0567
eV/atom
校正后总能量
-160.2259
eV
原始总能量
-151.7984
eV

电子结构

间接带隙
0.3891
eV
直接带隙
0.4791
eV
费米能级态密度
-0.0469
总磁矩
2.0060
μB

其他信息

原型 ID

AB2C6_592_spg15

分解产物

PaO6 PaBO4 B2O3

计算时间

2023-07-06 11:30:37.135139

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: agm005653196).

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 agm005653196
data_agm005653196
_cell_length_a     4.29456
_cell_length_b     8.00997
_cell_length_c     8.00997
_cell_angle_alpha  75.47024
_cell_angle_beta   58.20853
_cell_angle_gamma  58.20852
_cell_volume       198.92681
_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 0.25000 0.26231 0.73769 1.00000
  Pa2 Pa 0.75000 0.73769 0.26231 1.00000
  B1 B 0.27253 0.62869 0.77385 1.00000
  B2 B 0.22747 0.22615 0.37131 1.00000
  B3 B 0.72747 0.37131 0.22615 1.00000
  B4 B 0.77253 0.77385 0.62869 1.00000
  O1 O 0.52256 0.71370 0.60811 1.00000
  O2 O 0.97744 0.39189 0.28630 1.00000
  O3 O 0.47744 0.28630 0.39189 1.00000
  O4 O 0.02256 0.60811 0.71370 1.00000
  O5 O 0.03832 0.80937 0.42281 1.00000
  O6 O 0.46168 0.57719 0.19063 1.00000
  O7 O 0.96168 0.19063 0.57719 1.00000
  O8 O 0.53832 0.42281 0.80937 1.00000
  O9 O 0.03151 0.73543 0.95897 1.00000
  O10 O 0.46849 0.04103 0.26457 1.00000
  O11 O 0.96849 0.26457 0.04103 1.00000
  O12 O 0.53151 0.95897 0.73543 1.00000
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