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Na2Tl12Cd5

Alexandria ALEX

Alex-ID: agm005674953 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Na2Tl12Cd5
Alex-ID
agm005674953
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
556.87
ų
晶胞参数 a
6.1909
Å
晶胞参数 b
10.4087
Å
晶胞参数 c
10.4087
Å
α 角
59.54
°
β 角
76.51
°
γ 角
76.51
°

组成

元素组成（原子分数）
组成信息
化学式
Na2Tl12Cd5
Na
2.00 · 10.5%
Tl
12.00 · 63.2%
Cd
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
0.0090
eV/atom
校正后总能量
-35.4806
eV
原始总能量
-35.4806
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.4065
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_451_spg12

分解产物

Na2Cd11 Tl NaCd2

计算时间

2023-06-26 01:45:44.528005

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: agm005674953).

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 agm005674953
data_agm005674953
_cell_length_a     6.19088
_cell_length_b     10.40872
_cell_length_c     10.40872
_cell_angle_alpha  59.53723
_cell_angle_beta   76.50796
_cell_angle_gamma  76.50797
_cell_volume       556.86624
_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 1.00000 0.19546 0.80454 1.00000
  Na2 Na 0.00000 0.80454 0.19546 1.00000
  Tl1 Tl 0.96706 0.85604 0.85604 1.00000
  Tl2 Tl 0.18440 0.48708 0.12719 1.00000
  Tl3 Tl 0.18440 0.12719 0.48708 1.00000
  Tl4 Tl 0.60520 0.64938 0.15400 1.00000
  Tl5 Tl 0.60520 0.15400 0.64938 1.00000
  Tl6 Tl 0.26397 0.47504 0.47504 1.00000
  Tl7 Tl 0.73603 0.52496 0.52496 1.00000
  Tl8 Tl 0.39480 0.35062 0.84600 1.00000
  Tl9 Tl 0.39480 0.84600 0.35062 1.00000
  Tl10 Tl 0.81560 0.51292 0.87281 1.00000
  Tl11 Tl 0.81560 0.87281 0.51292 1.00000
  Tl12 Tl 0.03294 0.14396 0.14396 1.00000
  Cd1 Cd 0.52032 0.17797 0.17797 1.00000
  Cd2 Cd 0.72302 0.31057 0.31057 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.27698 0.68943 0.68943 1.00000
  Cd5 Cd 0.47968 0.82203 0.82203 1.00000
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