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BaTl(IO4)2

Alexandria ALEX

Alex-ID: agm004875150 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
BaTl(IO4)2
Alex-ID
agm004875150
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
204.09
ų
晶胞参数 a
5.6915
Å
晶胞参数 b
5.6915
Å
晶胞参数 c
7.9830
Å
α 角
69.12
°
β 角
69.12
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaTl(IO4)2
Ba
1.00 · 8.3%
Tl
1.00 · 8.3%
I
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2300
eV/atom
形成能
-1.1758
eV/atom
校正后总能量
-61.1649
eV
原始总能量
-55.5466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0152
eV
费米能级态密度
5.5647
总磁矩
1.0358
μB

其他信息

原型 ID

ABC2D8_210_spg2

分解产物

Tl6IO12 BaTlIO6 BaO10 Ba(IO3)2

计算时间

2023-01-03 05:20:15.744735

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: agm004875150).

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 agm004875150
data_agm004875150
_cell_length_a     5.69145
_cell_length_b     5.69145
_cell_length_c     7.98298
_cell_angle_alpha  69.11619
_cell_angle_beta   69.11619
_cell_angle_gamma  60.00000
_cell_volume       204.09357
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  I1 I 0.27081 0.27081 0.18757 1.00000
  I2 I 0.72919 0.72919 0.81243 1.00000
  O1 O 0.18784 0.18784 0.43649 1.00000
  O2 O 0.61684 0.27316 0.18352 1.00000
  O3 O 0.81216 0.81216 0.56351 1.00000
  O4 O 0.92648 0.61684 0.18352 1.00000
  O5 O 0.07352 0.38316 0.81648 1.00000
  O6 O 0.27316 0.92648 0.18352 1.00000
  O7 O 0.72684 0.07352 0.81648 1.00000
  O8 O 0.38316 0.72684 0.81648 1.00000
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