NaNb(TlCl4)2

Alexandria ALEX

Alex-ID: agm004914799 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaNb(TlCl4)2

Alex-ID

agm004914799

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

419.40

Å³

晶胞参数 a

6.7976

晶胞参数 b

6.9803

晶胞参数 c

8.8776

α 角

89.48

β 角

90.31

γ 角

95.32

组成

元素组成（原子分数）

组成信息

化学式

NaNb(TlCl4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0490

eV/atom

形成能

-1.6257

eV/atom

校正后总能量

-45.6608

原始总能量

-45.6608

电子结构

间接带隙

1.1836

直接带隙

1.2082

费米能级态密度

-0.0052

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

NbTlCl6 NaCl TlCl

计算时间

2023-01-01 22:22:54.806144

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: agm004914799).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004914799
data_agm004914799
_cell_length_a     6.79755
_cell_length_b     6.98032
_cell_length_c     8.87757
_cell_angle_alpha  89.48271
_cell_angle_beta   90.31144
_cell_angle_gamma  95.31791
_cell_volume       419.39801
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.49823 0.49431 0.73931 1.00000
  Tl2 Tl 0.50177 0.50569 0.26069 1.00000
  Cl1 Cl 0.09877 0.78574 0.19272 1.00000
  Cl2 Cl 0.68076 0.83156 0.99411 1.00000
  Cl3 Cl 0.89279 0.20659 0.19106 1.00000
  Cl4 Cl 0.90123 0.21426 0.80728 1.00000
  Cl5 Cl 0.31924 0.16844 0.00589 1.00000
  Cl6 Cl 0.10721 0.79341 0.80894 1.00000
  Cl7 Cl 0.68348 0.74185 0.50256 1.00000
  Cl8 Cl 0.31652 0.25815 0.49744 1.00000

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