导航

HEAS Data Platform · 材料科学计算数据库

SrBePdO5

Alexandria ALEX

Alex-ID: agm005066252 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SrBePdO5
Alex-ID
agm005066252
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
196.47
ų
晶胞参数 a
5.6657
Å
晶胞参数 b
5.6657
Å
晶胞参数 c
7.1823
Å
α 角
104.88
°
β 角
104.88
°
γ 角
108.45
°

组成

元素组成（原子分数）
组成信息
化学式
SrBePdO5
Sr
2.00 · 12.5%
Be
2.00 · 12.5%
Pd
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.2296
eV/atom
形成能
-1.7861
eV/atom
校正后总能量
-99.3761
eV
原始总能量
-92.3532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
8.7558
总磁矩
4.0904
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

SrO4 Sr2Pd3O8 BeO

计算时间

2022-07-12 12:56:41.296775

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: agm005066252).

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 agm005066252
data_agm005066252
_cell_length_a     5.66571
_cell_length_b     5.66571
_cell_length_c     7.18233
_cell_angle_alpha  104.88109
_cell_angle_beta   104.88109
_cell_angle_gamma  108.45047
_cell_volume       196.47055
_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
  Sr1 Sr 0.34168 0.65832 0.25000 1.00000
  Sr2 Sr 0.65832 0.34168 0.75000 1.00000
  Be1 Be 0.70617 0.29383 0.25000 1.00000
  Be2 Be 0.29383 0.70617 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07780 0.92220 0.25000 1.00000
  O2 O 0.92220 0.07780 0.75000 1.00000
  O3 O 0.89085 0.29841 0.11293 1.00000
  O4 O 0.10915 0.70159 0.88707 1.00000
  O5 O 0.70159 0.10915 0.38707 1.00000
  O6 O 0.29841 0.89085 0.61293 1.00000
  O7 O 0.75894 0.60009 0.40760 1.00000
  O8 O 0.24106 0.39991 0.59240 1.00000
  O9 O 0.39991 0.24106 0.09240 1.00000
  O10 O 0.60009 0.75894 0.90760 1.00000
获取直接链接