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U(BO3)2

Alexandria ALEX

Alex-ID: agm005289397 · 空间群: C2/c (#15)

基础信息

化学式
U(BO3)2
Alex-ID
agm005289397
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
249.38
ų
晶胞参数 a
6.6804
Å
晶胞参数 b
6.6804
Å
晶胞参数 c
10.8883
Å
α 角
60.53
°
β 角
60.53
°
γ 角
36.89
°

组成

元素组成(原子分数)
组成信息
化学式
U(BO3)2
U
2.00 · 11.1%
B
4.00 · 22.2%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-3.1545
eV/atom
校正后总能量
-165.5648
eV
原始总能量
-157.1373
eV

电子结构

间接带隙
2.2608
eV
直接带隙
2.3418
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1657_spg15

分解产物

UO3 B2O3

计算时间

2023-05-07 13:13:30.485820

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: agm005289397).

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 agm005289397
data_agm005289397
_cell_length_a     6.68041
_cell_length_b     6.68041
_cell_length_c     10.88834
_cell_angle_alpha  60.53093
_cell_angle_beta   60.53093
_cell_angle_gamma  36.88681
_cell_volume       249.38358
_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
  U1 U 0.73511 0.26489 0.75000 1.00000
  U2 U 0.26489 0.73511 0.25000 1.00000
  B1 B 0.87563 0.52105 0.25179 1.00000
  B2 B 0.52105 0.87563 0.75179 1.00000
  B3 B 0.12437 0.47895 0.74821 1.00000
  B4 B 0.47895 0.12437 0.24821 1.00000
  O1 O 0.64103 0.18302 0.94316 1.00000
  O2 O 0.81698 0.35897 0.55684 1.00000
  O3 O 0.11439 0.68479 0.75086 1.00000
  O4 O 0.31521 0.88561 0.74914 1.00000
  O5 O 0.88561 0.31521 0.24914 1.00000
  O6 O 0.68479 0.11439 0.25086 1.00000
  O7 O 0.85667 0.55327 0.75599 1.00000
  O8 O 0.44673 0.14333 0.74401 1.00000
  O9 O 0.14333 0.44673 0.24401 1.00000
  O10 O 0.55327 0.85667 0.25599 1.00000
  O11 O 0.18302 0.64103 0.44316 1.00000
  O12 O 0.35897 0.81698 0.05684 1.00000
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