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Pa12Bi4O

Alexandria ALEX

Alex-ID: agm099592003 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pa12Bi4O
Alex-ID
agm099592003
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
414.46
ų
晶胞参数 a
9.3158
Å
晶胞参数 b
9.3158
Å
晶胞参数 c
4.7757
Å
α 角
90.00
°
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
Pa12Bi4O
Pa
12.00 · 70.6%
Bi
4.00 · 23.5%
O
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.0881
eV/atom
形成能
-0.3899
eV/atom
校正后总能量
-141.0942
eV
原始总能量
-140.3919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
33.4846
总磁矩
0.0004
μB

其他信息

原型 ID

AB4C12_333_spg123

分解产物

Pa4Bi5 Pa7Bi PaO2

计算时间

2025-04-21 04:01:23

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: agm099592003).

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 agm099592003
data_agm099592003
_cell_length_a     9.31583
_cell_length_b     9.31583
_cell_length_c     4.77570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.45735
_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 0.73549 0.50000 1.00000
  Pa2 Pa 0.50000 0.74412 0.50000 1.00000
  Pa3 Pa 0.00000 0.26451 0.50000 1.00000
  Pa4 Pa 0.50000 0.25588 0.50000 1.00000
  Pa5 Pa 0.73549 0.00000 0.50000 1.00000
  Pa6 Pa 0.26451 0.00000 0.50000 1.00000
  Pa7 Pa 0.74412 0.50000 0.50000 1.00000
  Pa8 Pa 0.25588 0.50000 0.50000 1.00000
  Pa9 Pa 0.00000 0.00000 0.00000 1.00000
  Pa10 Pa 0.50000 0.00000 0.00000 1.00000
  Pa11 Pa 0.00000 0.50000 0.00000 1.00000
  Pa12 Pa 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.74976 0.74976 0.00000 1.00000
  Bi2 Bi 0.25024 0.74976 0.00000 1.00000
  Bi3 Bi 0.74976 0.25024 0.00000 1.00000
  Bi4 Bi 0.25024 0.25024 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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