导航

HEAS Data Platform · 材料科学计算数据库

Th(IO4)2

Alexandria ALEX

Alex-ID: agm005994947 · 空间群: P-3m1 (#164)

基础信息

化学式
Th(IO4)2
Alex-ID
agm005994947
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
219.21
ų
晶胞参数 a
5.8842
Å
晶胞参数 b
6.5588
Å
晶胞参数 c
6.5588
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th(IO4)2
Th
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2154
eV/atom
形成能
-1.4818
eV/atom
校正后总能量
-66.4883
eV
原始总能量
-60.8700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0401
eV
费米能级态密度
2.9743
总磁矩
1.7491
μB

其他信息

原型 ID

AB2C8_3_spg164

分解产物

Th(IO3)4 O2 ThO2

计算时间

2023-09-28 05:38:01

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: agm005994947).

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 agm005994947
data_agm005994947
_cell_length_a     5.88415
_cell_length_b     6.55876
_cell_length_c     6.55879
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99997
_cell_volume       219.20968
_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 0.00000 0.00000 0.99999 1.00000
  I1 I 0.28483 0.33334 0.66666 1.00000
  I2 I 0.71517 0.66666 0.33332 1.00000
  O1 O 0.41295 0.66668 0.33333 1.00000
  O2 O 0.58705 0.33332 0.66665 1.00000
  O3 O 0.78176 0.83191 0.16808 1.00000
  O4 O 0.21823 0.16811 0.33619 1.00000
  O5 O 0.21826 0.66382 0.83192 1.00000
  O6 O 0.21825 0.16809 0.83190 1.00000
  O7 O 0.78177 0.83189 0.66380 1.00000
  O8 O 0.78174 0.33618 0.16806 1.00000
获取直接链接