导航

HEAS Data Platform · 材料科学计算数据库

YBiPb2O5

Alexandria ALEX

Alex-ID: agm005150168 · 空间群: Cmc2_1 (#36)

基础信息

化学式
YBiPb2O5
Alex-ID
agm005150168
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
334.72
ų
晶胞参数 a
3.6977
Å
晶胞参数 b
7.1390
Å
晶胞参数 c
13.1278
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.01
°

组成

元素组成(原子分数)
组成信息
化学式
YBiPb2O5
Y
2.00 · 11.1%
Bi
2.00 · 11.1%
Pb
4.00 · 22.2%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0634
eV/atom
形成能
-2.1530
eV/atom
校正后总能量
-123.8579
eV
原始总能量
-116.8350
eV

电子结构

间接带隙
2.1578
eV
直接带隙
2.1578
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_357_spg36

分解产物

Bi2O3 Y2O3 PbO

计算时间

2023-01-17 19:38:39.223898

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: agm005150168).

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 agm005150168
data_agm005150168
_cell_length_a     3.69770
_cell_length_b     7.13898
_cell_length_c     13.12780
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.00950
_cell_volume       334.72175
_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
  Y1 Y 0.73010 0.46019 0.49710 1.00000
  Y2 Y 0.26990 0.53981 0.99710 1.00000
  Bi1 Bi 0.54593 0.09185 0.93888 1.00000
  Bi2 Bi 0.45407 0.90815 0.43888 1.00000
  Pb1 Pb 0.82181 0.64361 0.76752 1.00000
  Pb2 Pb 0.06981 0.13962 0.66798 1.00000
  Pb3 Pb 0.17819 0.35639 0.26752 1.00000
  Pb4 Pb 0.93019 0.86038 0.16798 1.00000
  O1 O 0.43765 0.87529 0.06688 1.00000
  O2 O 0.71546 0.43092 0.89930 1.00000
  O3 O 0.37867 0.75733 0.86069 1.00000
  O4 O 0.21771 0.43543 0.60681 1.00000
  O5 O 0.90445 0.80890 0.51881 1.00000
  O6 O 0.56235 0.12471 0.56688 1.00000
  O7 O 0.28454 0.56908 0.39930 1.00000
  O8 O 0.62133 0.24267 0.36069 1.00000
  O9 O 0.78229 0.56457 0.10681 1.00000
  O10 O 0.09555 0.19110 0.01881 1.00000
获取直接链接