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BaCu(SbO4)2

Alexandria ALEX

Alex-ID: agm004900623 · 空间群: P2/m (#10)

基础信息

化学式
BaCu(SbO4)2
Alex-ID
agm004900623
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
175.22
ų
晶胞参数 a
5.3095
Å
晶胞参数 b
5.2381
Å
晶胞参数 c
6.4235
Å
α 角
89.99
°
β 角
90.00
°
γ 角
78.75
°

组成

元素组成(原子分数)
组成信息
化学式
BaCu(SbO4)2
Ba
1.00 · 8.3%
Cu
1.00 · 8.3%
Sb
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.4035
eV/atom
形成能
-1.5786
eV/atom
校正后总能量
-72.9368
eV
原始总能量
-67.3185
eV

电子结构

间接带隙
0.0031
eV
直接带隙
0.1030
eV
费米能级态密度
3.9826
总磁矩
1.0248
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

Cu5O6 Ba(SbO3)2 CuO5

计算时间

2023-01-09 00:50:39.512749

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: agm004900623).

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 agm004900623
data_agm004900623
_cell_length_a     5.30955
_cell_length_b     5.23813
_cell_length_c     6.42352
_cell_angle_alpha  89.99482
_cell_angle_beta   89.99548
_cell_angle_gamma  78.74586
_cell_volume       175.21615
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.76296 1.00000
  Sb2 Sb 0.50000 0.50000 0.23704 1.00000
  O1 O 0.16052 0.75025 0.19738 1.00000
  O2 O 0.63066 0.70046 0.99998 1.00000
  O3 O 0.83946 0.24974 0.19737 1.00000
  O4 O 0.83948 0.24975 0.80262 1.00000
  O5 O 0.36934 0.29954 0.00002 1.00000
  O6 O 0.16054 0.75026 0.80263 1.00000
  O7 O 0.61821 0.68520 0.49998 1.00000
  O8 O 0.38179 0.31480 0.50002 1.00000
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