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Ba5(PO)2

Alexandria ALEX

Alex-ID: agm003313151 · 空间群: Ima2 (#46)

基础信息

化学式
Ba5(PO)2
Alex-ID
agm003313151
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
577.07
ų
晶胞参数 a
7.6573
Å
晶胞参数 b
7.3320
Å
晶胞参数 c
11.5649
Å
α 角
108.48
°
β 角
109.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5(PO)2
Ba
10.00 · 55.6%
P
4.00 · 22.2%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.7992
eV/atom
校正后总能量
-93.0846
eV
原始总能量
-90.2754
eV

电子结构

间接带隙
1.1680
eV
直接带隙
1.2089
eV
费米能级态密度
-0.0130
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_129_spg46

分解产物

Ba3P2 BaO

计算时间

2022-01-20 12:52:33.251506

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: agm003313151).

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 agm003313151
data_agm003313151
_cell_length_a     7.65725
_cell_length_b     7.33199
_cell_length_c     11.56487
_cell_angle_alpha  108.48122
_cell_angle_beta   109.33291
_cell_angle_gamma  90.00000
_cell_volume       577.06685
_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
  Ba1 Ba 0.24024 0.72894 0.96913 1.00000
  Ba2 Ba 0.75976 0.75981 0.03087 1.00000
  Ba3 Ba 0.22889 0.22894 0.96913 1.00000
  Ba4 Ba 0.77111 0.25981 0.03087 1.00000
  Ba5 Ba 0.21091 0.09955 0.28272 1.00000
  Ba6 Ba 0.78909 0.81683 0.71728 1.00000
  Ba7 Ba 0.57181 0.59955 0.28272 1.00000
  Ba8 Ba 0.42819 0.31683 0.71728 1.00000
  Ba9 Ba 0.12986 0.64147 0.50000 1.00000
  Ba10 Ba 0.87014 0.14147 0.50000 1.00000
  P1 P 0.13086 0.61512 0.21655 1.00000
  P2 P 0.86914 0.39857 0.78345 1.00000
  P3 P 0.58568 0.11512 0.21654 1.00000
  P4 P 0.41432 0.89857 0.78345 1.00000
  O1 O 1.00000 0.98921 1.00000 1.00000
  O2 O 0.50000 0.48921 1.00000 1.00000
  O3 O 0.18059 0.28650 0.50000 1.00000
  O4 O 0.81941 0.78650 0.50000 1.00000
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