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Na2CuTeO4

Alexandria ALEX

Alex-ID: agm004761024 · 空间群: C2 (#5)

基础信息

化学式
Na2CuTeO4
Alex-ID
agm004761024
元素数
4
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
119.88
ų
晶胞参数 a
5.5626
Å
晶胞参数 b
5.9178
Å
晶胞参数 c
5.3462
Å
α 角
120.62
°
β 角
118.08
°
γ 角
95.48
°

组成

元素组成(原子分数)
组成信息
化学式
Na2CuTeO4
Na
2.00 · 25.0%
Cu
1.00 · 12.5%
Te
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1008
eV/atom
形成能
-1.5197
eV/atom
校正后总能量
-41.9297
eV
原始总能量
-39.1206
eV

电子结构

间接带隙
0.3425
eV
直接带隙
0.8405
eV
费米能级态密度
0.0247
总磁矩
1.0094
μB

其他信息

原型 ID

ABC2D4_339_spg23

分解产物

CuO Na2TeO3

计算时间

2022-07-18 22:52:31.851981

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: agm004761024).

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 agm004761024
data_agm004761024
_cell_length_a     5.56257
_cell_length_b     5.91777
_cell_length_c     5.34617
_cell_angle_alpha  120.62177
_cell_angle_beta   118.08095
_cell_angle_gamma  95.48034
_cell_volume       119.88317
_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 0.42136 0.92147 0.84361 1.00000
  Na2 Na 0.16837 0.16876 0.33529 1.00000
  Cu1 Cu 0.59399 0.59403 0.18734 1.00000
  Te1 Te 0.95598 0.45524 0.91268 1.00000
  O1 O 0.76070 0.73491 0.01627 1.00000
  O2 O 0.89287 0.42956 0.22975 1.00000
  O3 O 0.33811 0.80186 0.23049 1.00000
  O4 O 0.25568 0.28121 0.01867 1.00000
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