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UAl2B2O7

Alexandria ALEX

Alex-ID: agm002199715 · 空间群: C2 (#5)

基础信息

化学式
UAl2B2O7
Alex-ID
agm002199715
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
162.76
ų
晶胞参数 a
4.7310
Å
晶胞参数 b
4.7310
Å
晶胞参数 c
8.6390
Å
α 角
79.32
°
β 角
79.32
°
γ 角
59.50
°

组成

元素组成(原子分数)
组成信息
化学式
UAl2B2O7
B
2.00 · 16.7%
U
1.00 · 8.3%
Al
2.00 · 16.7%
O
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2880
eV/atom
形成能
-2.8983
eV/atom
校正后总能量
-101.6216
eV
原始总能量
-96.7056
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
18.8635
总磁矩
3.9886
μB

其他信息

原型 ID

AB2C2D7_6_spg155

分解产物

Al4(B2O5)3 Al4B2O9 B6O UO2

计算时间

2018-07-17 02:33:01

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: agm002199715).

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 agm002199715
data_agm002199715
_cell_length_a     4.73097
_cell_length_b     4.73097
_cell_length_c     8.63897
_cell_angle_alpha  79.31964
_cell_angle_beta   79.31964
_cell_angle_gamma  59.50122
_cell_volume       162.76482
_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
  B1 B 0.28963 0.27259 0.20964 1.00000
  B2 B 0.72741 0.71037 0.79036 1.00000
  U1 U 0.93850 0.06150 1.00000 1.00000
  Al1 Al 0.41299 0.41960 0.69566 1.00000
  Al2 Al 0.58040 0.58701 0.30434 1.00000
  O1 O 0.44912 0.66786 0.82083 1.00000
  O2 O 0.71075 0.01451 0.77023 1.00000
  O3 O 0.03003 0.42755 0.76611 1.00000
  O4 O 0.47110 0.52890 0.50000 1.00000
  O5 O 0.57245 0.96997 0.23389 1.00000
  O6 O 0.98549 0.28925 0.22977 1.00000
  O7 O 0.33214 0.55088 0.17917 1.00000
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