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Pa2Be2O7

Alexandria ALEX

Alex-ID: agm005571237 · 空间群: C2/m (#12)

基础信息

化学式
Pa2Be2O7
Alex-ID
agm005571237
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
133.47
ų
晶胞参数 a
5.5096
Å
晶胞参数 b
4.5615
Å
晶胞参数 c
5.5096
Å
α 角
97.35
°
β 角
79.64
°
γ 角
82.65
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Be2O7
Pa
2.00 · 18.2%
Be
2.00 · 18.2%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1408
eV/atom
形成能
-3.5592
eV/atom
校正后总能量
-100.3084
eV
原始总能量
-95.3924
eV

电子结构

间接带隙
2.3486
eV
直接带隙
2.4996
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_6_spg12

分解产物

Pa2O5 BeO

计算时间

2023-06-03 23:21:15.900765

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: agm005571237).

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 agm005571237
data_agm005571237
_cell_length_a     5.50961
_cell_length_b     4.56151
_cell_length_c     5.50961
_cell_angle_alpha  97.34760
_cell_angle_beta   79.64347
_cell_angle_gamma  82.65240
_cell_volume       133.46856
_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 0.70836 0.50000 0.70836 1.00000
  Pa2 Pa 0.29164 0.50000 0.29164 1.00000
  Be1 Be 0.20684 0.06419 0.79316 1.00000
  Be2 Be 0.79316 0.93581 0.20684 1.00000
  O1 O 0.41024 0.27111 0.90751 1.00000
  O2 O 0.90751 0.72889 0.41024 1.00000
  O3 O 0.58976 0.72889 0.09249 1.00000
  O4 O 0.09249 0.27111 0.58976 1.00000
  O5 O 0.61574 0.24156 0.38427 1.00000
  O6 O 1.00000 0.00000 1.00000 1.00000
  O7 O 0.38427 0.75844 0.61574 1.00000
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