导航

HEAS Data Platform · 材料科学计算数据库

NbTl2Cl5O

Alexandria ALEX

Alex-ID: agm005167633 · 空间群: I4mm (#107)

基础信息

化学式
NbTl2Cl5O
Alex-ID
agm005167633
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
255.45
ų
晶胞参数 a
7.1996
Å
晶胞参数 b
7.1996
Å
晶胞参数 c
7.1996
Å
α 角
86.59
°
β 角
121.99
°
γ 角
121.99
°

组成

元素组成(原子分数)
组成信息
化学式
NbTl2Cl5O
Nb
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
5.00 · 55.6%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-1.7467
eV/atom
校正后总能量
-41.7502
eV
原始总能量
-41.0480
eV

电子结构

间接带隙
1.9083
eV
直接带隙
1.9989
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_207_spg107

分解产物

NbTlCl4O TlCl

计算时间

2023-01-17 17:18:46.493369

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: agm005167633).

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 agm005167633
data_agm005167633
_cell_length_a     7.19960
_cell_length_b     7.19960
_cell_length_c     7.19960
_cell_angle_alpha  86.58686
_cell_angle_beta   121.98976
_cell_angle_gamma  121.98976
_cell_volume       255.45307
_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
  Nb1 Nb 1.00000 0.97813 0.97813 1.00000
  Tl1 Tl 0.50000 0.23199 0.73199 1.00000
  Tl2 Tl 0.50000 0.73199 0.23199 1.00000
  Cl1 Cl 0.48951 0.24801 0.24801 1.00000
  Cl2 Cl 0.51049 0.75850 0.75850 1.00000
  Cl3 Cl 0.00000 0.75850 0.24802 1.00000
  Cl4 Cl 0.00000 0.24802 0.75850 1.00000
  Cl5 Cl 1.00000 0.23459 0.23459 1.00000
  O1 O 0.00000 0.81029 0.81029 1.00000
获取直接链接