导航

HEAS Data Platform · 材料科学计算数据库

Tl(O3F)2

Alexandria ALEX

Alex-ID: agm005774584 · 空间群: C2/m (#12)

基础信息

化学式
Tl(O3F)2
Alex-ID
agm005774584
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
160.69
ų
晶胞参数 a
3.7380
Å
晶胞参数 b
6.5772
Å
晶胞参数 c
6.6771
Å
α 角
98.55
°
β 角
95.31
°
γ 角
95.32
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(O3F)2
Tl
1.00 · 11.1%
O
6.00 · 66.7%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1612
eV/atom
形成能
-0.7347
eV/atom
校正后总能量
-41.5689
eV
原始总能量
-37.3552
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
1.3646
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3025_spg12

分解产物

O2F TlO4F

计算时间

2023-07-09 01:17:01.018376

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: agm005774584).

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 agm005774584
data_agm005774584
_cell_length_a     3.73801
_cell_length_b     6.57720
_cell_length_c     6.67706
_cell_angle_alpha  98.54775
_cell_angle_beta   95.30773
_cell_angle_gamma  95.31955
_cell_volume       160.69263
_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 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92034 0.53484 0.30703 1.00000
  O2 O 0.07966 0.46516 0.69297 1.00000
  O3 O 0.90963 0.64669 0.64520 1.00000
  O4 O 0.92205 0.30371 0.53374 1.00000
  O5 O 0.07795 0.69629 0.46626 1.00000
  O6 O 0.09037 0.35331 0.35480 1.00000
  F1 F 0.49983 0.86212 0.13601 1.00000
  F2 F 0.50017 0.13788 0.86399 1.00000
获取直接链接