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Ba2U(CuSb2)2

Alexandria ALEX

Alex-ID: agm011512876 · 空间群: C2/m (#12)

基础信息

化学式
Ba2U(CuSb2)2
Alex-ID
agm011512876
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
265.40
ų
晶胞参数 a
8.5112
Å
晶胞参数 b
8.5112
Å
晶胞参数 c
7.3158
Å
α 角
72.39
°
β 角
72.39
°
γ 角
31.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2U(CuSb2)2
Ba
2.00 · 22.2%
U
1.00 · 11.1%
Cu
2.00 · 22.2%
Sb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0423
eV/atom
形成能
-0.5043
eV/atom
校正后总能量
-44.4819
eV
原始总能量
-44.4819
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
7.2407
总磁矩
1.8435
μB

其他信息

原型 ID

AB2C2D4_0_spg12

分解产物

Ba2Sb3 BaCuSb U2CuSb4 U4Sb5

计算时间

2024-05-28 21:51:03.196055

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: agm011512876).

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 agm011512876
data_agm011512876
_cell_length_a     8.51122
_cell_length_b     8.51122
_cell_length_c     7.31585
_cell_angle_alpha  72.38856
_cell_angle_beta   72.38856
_cell_angle_gamma  31.84164
_cell_volume       265.39670
_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 0.14717 0.14717 0.88801 1.00000
  Ba2 Ba 0.85283 0.85283 0.11199 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.65178 0.65178 0.52599 1.00000
  Cu2 Cu 0.34822 0.34822 0.47401 1.00000
  Sb1 Sb 0.19748 0.19748 0.35004 1.00000
  Sb2 Sb 0.80252 0.80252 0.64996 1.00000
  Sb3 Sb 0.49677 0.49677 0.77996 1.00000
  Sb4 Sb 0.50323 0.50323 0.22004 1.00000
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