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Ba3BPO3

Alexandria ALEX

Alex-ID: agm003220122 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ba3BPO3
Alex-ID
agm003220122
元素数
4
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
368.75
ų
晶胞参数 a
5.5740
Å
晶胞参数 b
5.5740
Å
晶胞参数 c
13.7044
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3BPO3
Ba
6.00 · 37.5%
B
2.00 · 12.5%
P
2.00 · 12.5%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.4958
eV/atom
校正后总能量
-105.3927
eV
原始总能量
-101.1789
eV

电子结构

间接带隙
1.4635
eV
直接带隙
1.7644
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D3_20_spg194

分解产物

Ba3BPO3

计算时间

2021-12-06 04:25:50.644275

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: agm003220122).

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 agm003220122
data_agm003220122
_cell_length_a     5.57404
_cell_length_b     5.57404
_cell_length_c     13.70443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       368.75002
_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 0.33333 0.66667 0.40183 1.00000
  Ba2 Ba 0.00000 0.00000 0.25000 1.00000
  Ba3 Ba 0.00000 0.00000 0.75000 1.00000
  Ba4 Ba 0.66667 0.33333 0.90183 1.00000
  Ba5 Ba 0.66667 0.33333 0.59817 1.00000
  Ba6 Ba 0.33333 0.66667 0.09817 1.00000
  B1 B 0.66667 0.33333 0.25000 1.00000
  B2 B 0.33333 0.66667 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  O1 O 0.47817 0.95633 0.75000 1.00000
  O2 O 0.52183 0.47817 0.25000 1.00000
  O3 O 0.52183 0.04367 0.25000 1.00000
  O4 O 0.04367 0.52183 0.75000 1.00000
  O5 O 0.47817 0.52183 0.75000 1.00000
  O6 O 0.95633 0.47817 0.25000 1.00000
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