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Tl2IO6

Alexandria ALEX

Alex-ID: agm003484969 · 空间群: Pnnm (#58)

基础信息

化学式
Tl2IO6
Alex-ID
agm003484969
元素数
3
位点数
18
空间群
Pnnm (#58)
晶系
orthorhombic
体积
291.75
ų
晶胞参数 a
5.7213
Å
晶胞参数 b
5.6097
Å
晶胞参数 c
9.0900
Å
α 角
90.00
°
β 角
90.01
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2IO6
Tl
4.00 · 22.2%
I
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-0.9132
eV/atom
校正后总能量
-88.5008
eV
原始总能量
-80.0733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9676
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_641_spg14

分解产物

Tl6IO12 Tl(IO3)3 TlO4

计算时间

2022-03-10 10:31:51.882538

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: agm003484969).

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 agm003484969
data_agm003484969
_cell_length_a     5.72134
_cell_length_b     5.60972
_cell_length_c     9.09002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00620
_cell_angle_gamma  90.00003
_cell_volume       291.74526
_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 0.99990 0.49979 0.79329 1.00000
  Tl2 Tl 0.50010 0.99979 0.70671 1.00000
  Tl3 Tl 0.49990 0.00021 0.29329 1.00000
  Tl4 Tl 0.00010 0.50021 0.20671 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.85339 0.80319 0.34567 1.00000
  O2 O 0.85337 0.80249 0.65395 1.00000
  O3 O 0.78628 0.68024 0.99982 1.00000
  O4 O 0.71372 0.18024 0.50018 1.00000
  O5 O 0.64663 0.30249 0.84605 1.00000
  O6 O 0.64661 0.30319 0.15433 1.00000
  O7 O 0.14661 0.19681 0.65433 1.00000
  O8 O 0.14663 0.19751 0.34605 1.00000
  O9 O 0.21372 0.31976 0.00018 1.00000
  O10 O 0.28628 0.81976 0.49982 1.00000
  O11 O 0.35337 0.69751 0.15395 1.00000
  O12 O 0.35339 0.69681 0.84567 1.00000
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