Na3Tl5Cd2

Alexandria ALEX

Alex-ID: agm005605232 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Na3Tl5Cd2

Alex-ID

agm005605232

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

631.93

Å³

晶胞参数 a

10.5520

晶胞参数 b

9.2430

晶胞参数 c

9.5486

α 角

118.95

β 角

123.54

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na3Tl5Cd2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1149

eV/atom

形成能

0.0113

eV/atom

校正后总能量

-35.0455

原始总能量

-35.0455

电子结构

间接带隙

0.0000

直接带隙

0.0291

费米能级态密度

9.5956

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_196_spg72

分解产物

NaTl2 Tl NaCd2

计算时间

2023-06-24 22:39:44.503961

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: agm005605232).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005605232
data_agm005605232
_cell_length_a     10.55200
_cell_length_b     9.24302
_cell_length_c     9.54855
_cell_angle_alpha  118.94724
_cell_angle_beta   123.54192
_cell_angle_gamma  89.99972
_cell_volume       631.93209
_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 0.25000 0.00000 0.00000 1.00000
  Na2 Na 0.75000 0.00000 0.00000 1.00000
  Na3 Na 0.63738 0.42419 0.27477 1.00000
  Na4 Na 0.36262 0.57581 0.72523 1.00000
  Na5 Na 0.13738 0.85058 0.27477 1.00000
  Na6 Na 0.86262 0.14942 0.72523 1.00000
  Tl1 Tl 0.25000 0.50000 0.00000 1.00000
  Tl2 Tl 0.75000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00375 0.75375 0.50750 1.00000
  Tl4 Tl 0.49625 0.24625 0.49250 1.00000
  Tl5 Tl 0.99625 0.24625 0.49250 1.00000
  Tl6 Tl 0.50375 0.75375 0.50750 1.00000
  Tl7 Tl 0.87897 0.51218 0.75795 1.00000
  Tl8 Tl 0.12103 0.48782 0.24205 1.00000
  Tl9 Tl 0.37897 0.24577 0.75795 1.00000
  Tl10 Tl 0.62103 0.75423 0.24205 1.00000
  Cd1 Cd 0.88101 0.83595 0.76201 1.00000
  Cd2 Cd 0.11899 0.16405 0.23799 1.00000
  Cd3 Cd 0.38101 0.92606 0.76201 1.00000
  Cd4 Cd 0.61899 0.07394 0.23799 1.00000

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