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Na2ErTeO6

Alexandria ALEX

Alex-ID: agm002299331 · 空间群: R-3 (#148)

基础信息

化学式
Na2ErTeO6
Alex-ID
agm002299331
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
134.32
ų
晶胞参数 a
5.7278
Å
晶胞参数 b
5.7278
Å
晶胞参数 c
5.7698
Å
α 角
60.23
°
β 角
60.24
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Na2ErTeO6
Na
2.00 · 20.0%
Te
1.00 · 10.0%
O
6.00 · 60.0%
Er
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0777
eV/atom
形成能
-2.2640
eV/atom
校正后总能量
-62.7320
eV
原始总能量
-58.5182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
5.4278
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Na4TeO5 Na2TeO4 Er2TeO6 NaO4

计算时间

2018-10-17 15:12:10

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: agm002299331).

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 agm002299331
data_agm002299331
_cell_length_a     5.72784
_cell_length_b     5.72776
_cell_length_c     5.76979
_cell_angle_alpha  60.22880
_cell_angle_beta   60.24249
_cell_angle_gamma  59.99329
_cell_volume       134.31862
_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 0.25386 0.25388 0.23787 1.00000
  Na2 Na 0.74647 0.74644 0.76088 1.00000
  Te1 Te 0.50014 0.50014 0.49940 1.00000
  O1 O 0.27152 0.65686 0.26370 1.00000
  O2 O 0.34306 0.19284 0.73596 1.00000
  O3 O 0.72875 0.34344 0.73512 1.00000
  O4 O 0.19297 0.72898 0.73498 1.00000
  O5 O 0.65724 0.80744 0.26286 1.00000
  O6 O 0.80730 0.27130 0.26383 1.00000
  Er1 Er 0.00015 0.00015 0.99940 1.00000
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