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PBrO

Alexandria ALEX

Alex-ID: agm002118024 · 空间群: P1 (#1)

基础信息

化学式
PBrO
Alex-ID
agm002118024
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
179.29
ų
晶胞参数 a
4.4997
Å
晶胞参数 b
6.1246
Å
晶胞参数 c
6.9346
Å
α 角
94.99
°
β 角
90.91
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
PBrO
P
2.00 · 33.3%
Br
2.00 · 33.3%
O
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0573
eV/atom
形成能
-1.2397
eV/atom
校正后总能量
-31.5203
eV
原始总能量
-30.1157
eV

电子结构

间接带隙
3.1553
eV
直接带隙
3.1553
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6569_spg1

分解产物

PBr3 P P2O5

计算时间

2021-11-12 17:24:36.116415

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: agm002118024).

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 agm002118024
data_agm002118024
_cell_length_a     4.49966
_cell_length_b     6.12462
_cell_length_c     6.93464
_cell_angle_alpha  94.98596
_cell_angle_beta   90.91029
_cell_angle_gamma  109.47010
_cell_volume       179.29459
_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
  P1 P 0.69382 0.93227 0.72500 1.00000
  P2 P 0.14343 0.84112 0.42893 1.00000
  Br1 Br 0.69722 0.61248 0.86794 1.00000
  Br2 Br 0.42335 0.15625 0.27873 1.00000
  O1 O 0.42205 0.78645 0.54831 1.00000
  O2 O 0.01594 0.99067 0.60493 1.00000
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