Th(BO2)4

Alexandria ALEX

Alex-ID: agm005221390 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Th(BO2)4

Alex-ID

agm005221390

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

231.37

Å³

晶胞参数 a

8.3828

晶胞参数 b

8.3828

晶胞参数 c

7.3895

α 角

66.25

β 角

66.25

γ 角

29.35

组成

元素组成（原子分数）

组成信息

化学式

Th(BO2)4

2.00 · 7.7%

8.00 · 30.8%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0161

eV/atom

形成能

-3.1638

eV/atom

校正后总能量

-229.8550

原始总能量

-218.6184

电子结构

间接带隙

4.4512

直接带隙

4.5639

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_297_spg15

分解产物

ThB2O5 B2O3

计算时间

2023-05-10 12:15:15.177246

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: agm005221390).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005221390
data_agm005221390
_cell_length_a     8.38280
_cell_length_b     8.38280
_cell_length_c     7.38947
_cell_angle_alpha  66.24817
_cell_angle_beta   66.24817
_cell_angle_gamma  29.34559
_cell_volume       231.37456
_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
  Th1 Th 0.82004 0.17996 0.75000 1.00000
  Th2 Th 0.17996 0.82004 0.25000 1.00000
  B1 B 0.00363 0.60479 0.70561 1.00000
  B2 B 0.39521 0.99637 0.79439 1.00000
  B3 B 0.99637 0.39521 0.29439 1.00000
  B4 B 0.60479 0.00363 0.20561 1.00000
  B5 B 0.16868 0.54926 0.99427 1.00000
  B6 B 0.45074 0.83132 0.50573 1.00000
  B7 B 0.83132 0.45074 0.00573 1.00000
  B8 B 0.54926 0.16868 0.49427 1.00000
  O1 O 0.07354 0.35868 0.83150 1.00000
  O2 O 0.64132 0.92646 0.66850 1.00000
  O3 O 0.92646 0.64132 0.16850 1.00000
  O4 O 0.35868 0.07354 0.33150 1.00000
  O5 O 0.19607 0.49192 0.51300 1.00000
  O6 O 0.50808 0.80393 0.98700 1.00000
  O7 O 0.80393 0.50808 0.48700 1.00000
  O8 O 0.49192 0.19607 0.01300 1.00000
  O9 O 0.06324 0.67014 0.80085 1.00000
  O10 O 0.32986 0.93676 0.69915 1.00000
  O11 O 0.93676 0.32986 0.19915 1.00000
  O12 O 0.67014 0.06324 0.30085 1.00000
  O13 O 0.18049 0.71505 0.98958 1.00000
  O14 O 0.28495 0.81951 0.51042 1.00000
  O15 O 0.81951 0.28495 0.01042 1.00000
  O16 O 0.71505 0.18049 0.48958 1.00000

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