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PrBe(HO2)2

Alexandria ALEX

Alex-ID: agm004787203 · 空间群: I222 (#23)

基础信息

化学式
PrBe(HO2)2
Alex-ID
agm004787203
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
74.36
ų
晶胞参数 a
4.3256
Å
晶胞参数 b
4.6863
Å
晶胞参数 c
4.6863
Å
α 角
72.85
°
β 角
62.52
°
γ 角
62.52
°

组成

元素组成(原子分数)
组成信息
化学式
PrBe(HO2)2
Pr
1.00 · 12.5%
Be
1.00 · 12.5%
H
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2697
eV/atom
形成能
-2.2542
eV/atom
校正后总能量
-52.8562
eV
原始总能量
-50.0471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
2.1535
总磁矩
1.0133
μB

其他信息

原型 ID

ABC2D4_10_spg23

分解产物

PrO2 BeO H2O

计算时间

2022-07-14 08:53:30.057163

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: agm004787203).

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 agm004787203
data_agm004787203
_cell_length_a     4.32558
_cell_length_b     4.68630
_cell_length_c     4.68630
_cell_angle_alpha  72.85080
_cell_angle_beta   62.51518
_cell_angle_gamma  62.51518
_cell_volume       74.35652
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  H1 H 0.16118 0.33882 0.33882 1.00000
  H2 H 0.83882 0.66118 0.66118 1.00000
  O1 O 0.39482 0.21513 0.46736 1.00000
  O2 O 0.07730 0.78487 0.53264 1.00000
  O3 O 0.92270 0.46736 0.21513 1.00000
  O4 O 0.60518 0.53264 0.78487 1.00000
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