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Na3(Te2As)2

Alexandria ALEX

Alex-ID: agm005649788 · 空间群: C2/c (#15)

基础信息

化学式
Na3(Te2As)2
Alex-ID
agm005649788
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
661.58
ų
晶胞参数 a
9.7468
Å
晶胞参数 b
8.7807
Å
晶胞参数 c
8.8920
Å
α 角
119.59
°
β 角
88.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na3(Te2As)2
Na
6.00 · 33.3%
Te
8.00 · 44.4%
As
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-0.4264
eV/atom
校正后总能量
-59.3202
eV
原始总能量
-59.3202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
6.2929
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1181_spg15

分解产物

NaTe3 Na2Te As

计算时间

2023-06-27 11:53:51.804621

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: agm005649788).

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 agm005649788
data_agm005649788
_cell_length_a     9.74678
_cell_length_b     8.78071
_cell_length_c     8.89196
_cell_angle_alpha  119.58698
_cell_angle_beta   88.78191
_cell_angle_gamma  90.00006
_cell_volume       661.57841
_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 0.18270 0.73846 0.74497 1.00000
  Na2 Na 0.31730 0.99350 0.25503 1.00000
  Na3 Na 0.81730 0.26154 0.25503 1.00000
  Na4 Na 0.68270 0.00650 0.74497 1.00000
  Na5 Na 0.75000 0.62481 0.00000 1.00000
  Na6 Na 0.25000 0.37519 1.00000 1.00000
  Te1 Te 0.50024 0.78279 0.88909 1.00000
  Te2 Te 0.99976 0.89369 0.11091 1.00000
  Te3 Te 0.49976 0.21721 0.11091 1.00000
  Te4 Te 0.00024 0.10631 0.88909 1.00000
  Te5 Te 0.75604 0.67334 0.37871 1.00000
  Te6 Te 0.74396 0.29463 0.62129 1.00000
  Te7 Te 0.24396 0.32666 0.62129 1.00000
  Te8 Te 0.25604 0.70537 0.37871 1.00000
  As1 As 0.50344 0.53346 0.37791 1.00000
  As2 As 0.99656 0.15555 0.62209 1.00000
  As3 As 0.49656 0.46654 0.62209 1.00000
  As4 As 0.00344 0.84445 0.37791 1.00000
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