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SrCuBiO4

Alexandria ALEX

Alex-ID: agm005221571 · 空间群: I4/mmm (#139)

基础信息

化学式
SrCuBiO4
Alex-ID
agm005221571
元素数
4
位点数
14
空间群
I4/mmm (#139)
晶系
tetragonal
体积
218.69
ų
晶胞参数 a
17.1244
Å
晶胞参数 b
17.1244
Å
晶胞参数 c
17.1244
Å
α 角
167.95
°
β 角
167.95
°
γ 角
17.07
°

组成

元素组成(原子分数)
组成信息
化学式
SrCuBiO4
Sr
2.00 · 14.3%
Cu
2.00 · 14.3%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1989
eV/atom
形成能
-1.6916
eV/atom
校正后总能量
-82.8089
eV
原始总能量
-77.1906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0365
eV
费米能级态密度
4.0815
总磁矩
-0.0004
μB

其他信息

原型 ID

ABCD4_401_spg139

分解产物

Sr(BiO2)2 Sr(CuO2)2

计算时间

2024-10-08 00:34:15

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: agm005221571).

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 agm005221571
data_agm005221571
_cell_length_a     17.12445
_cell_length_b     17.12445
_cell_length_c     17.12445
_cell_angle_alpha  167.95435
_cell_angle_beta   167.95435
_cell_angle_gamma  17.06679
_cell_volume       218.69046
_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 0.88948 0.88948 0.00000 1.00000
  Sr2 Sr 0.11052 0.11052 0.00000 1.00000
  Cu1 Cu 0.54501 0.54501 0.00000 1.00000
  Cu2 Cu 0.45499 0.45499 0.00000 1.00000
  Bi1 Bi 0.30112 0.30112 0.00000 1.00000
  Bi2 Bi 0.69888 0.69888 0.00000 1.00000
  O1 O 0.19877 0.19877 0.00000 1.00000
  O2 O 0.44196 0.94196 0.50000 1.00000
  O3 O 0.55804 0.05804 0.50000 1.00000
  O4 O 0.80123 0.80123 0.00000 1.00000
  O5 O 0.36179 0.36179 0.00000 1.00000
  O6 O 0.63821 0.63821 0.00000 1.00000
  O7 O 0.94196 0.44196 0.50000 1.00000
  O8 O 0.05804 0.55804 0.50000 1.00000
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