TeNO4

Alexandria ALEX

Alex-ID: agm005247494 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

TeNO4

Alex-ID

agm005247494

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

243.17

Å³

晶胞参数 a

5.8172

晶胞参数 b

6.5370

晶胞参数 c

6.7665

α 角

95.61

β 角

88.70

γ 角

108.27

组成

元素组成（原子分数）

组成信息

化学式

TeNO4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.3125

eV/atom

形成能

-0.8431

eV/atom

校正后总能量

-71.9712

原始总能量

-66.3529

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

3.0281

总磁矩

1.0375

μB

其他信息

原型 ID

ABC4_2250_spg2

分解产物

NO2 TeO2

计算时间

2023-05-05 07:26:45.426348

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: agm005247494).

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 agm005247494
data_agm005247494
_cell_length_a     5.81725
_cell_length_b     6.53702
_cell_length_c     6.76647
_cell_angle_alpha  95.60623
_cell_angle_beta   88.70138
_cell_angle_gamma  108.26731
_cell_volume       243.16661
_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
  Te1 Te 0.76507 0.53614 0.92269 1.00000
  Te2 Te 0.23493 0.46386 0.07731 1.00000
  N1 N 0.88886 0.05875 0.33583 1.00000
  N2 N 0.11114 0.94125 0.66417 1.00000
  O1 O 0.19507 0.92740 0.51070 1.00000
  O2 O 0.80493 0.07260 0.48930 1.00000
  O3 O 0.07709 0.69580 0.07340 1.00000
  O4 O 0.92291 0.30420 0.92660 1.00000
  O5 O 0.57173 0.68161 0.10323 1.00000
  O6 O 0.42827 0.31839 0.89677 1.00000
  O7 O 0.81050 0.64534 0.68036 1.00000
  O8 O 0.18950 0.35466 0.31964 1.00000

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