Tl3In(BO2)6

Alexandria ALEX

Alex-ID: agm077433458 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Tl3In(BO2)6

Alex-ID

agm077433458

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

360.68

Å³

晶胞参数 a

6.8782

晶胞参数 b

7.6100

晶胞参数 c

7.8424

α 角

62.05

β 角

85.67

γ 角

84.44

组成

元素组成（原子分数）

组成信息

化学式

Tl3In(BO2)6

3.00 · 13.6%

1.00 · 4.5%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0602

eV/atom

形成能

-2.3600

eV/atom

校正后总能量

-161.3525

原始总能量

-152.9250

电子结构

间接带隙

3.3872

直接带隙

3.4470

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6D12_37_spg1

分解产物

Tl2B4O7 TlBO2 InBO3

计算时间

2025-03-25 06:55:11

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: agm077433458).

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 agm077433458
data_agm077433458
_cell_length_a     6.87818
_cell_length_b     7.60996
_cell_length_c     7.84243
_cell_angle_alpha  62.04592
_cell_angle_beta   85.67471
_cell_angle_gamma  84.43656
_cell_volume       360.68076
_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
  Tl1 Tl 0.81254 0.22071 0.41563 1.00000
  Tl2 Tl 0.42263 0.04246 0.23065 1.00000
  Tl3 Tl 0.58692 0.67727 0.02280 1.00000
  In1 In 0.02480 0.99123 0.85354 1.00000
  B1 B 0.38361 0.25070 0.78920 1.00000
  B2 B 0.90395 0.79130 0.28858 1.00000
  B3 B 0.71639 0.37461 0.77106 1.00000
  B4 B 0.16126 0.58870 0.19632 1.00000
  B5 B 0.81651 0.74285 0.64566 1.00000
  B6 B 0.25985 0.27462 0.48703 1.00000
  O1 O 0.25804 0.12450 0.92011 1.00000
  O2 O 0.83637 0.91693 0.11135 1.00000
  O3 O 0.18459 0.70719 0.00554 1.00000
  O4 O 0.52878 0.31888 0.85470 1.00000
  O5 O 0.83987 0.26653 0.71159 1.00000
  O6 O 0.04602 0.63488 0.32761 1.00000
  O7 O 0.26330 0.40058 0.28450 1.00000
  O8 O 0.76281 0.55158 0.76886 1.00000
  O9 O 0.82756 0.81666 0.44599 1.00000
  O10 O 0.38209 0.32426 0.58912 1.00000
  O11 O 0.15729 0.11116 0.56060 1.00000
  O12 O 0.82498 0.87228 0.71939 1.00000

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