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NaTeHO4

Alexandria ALEX

Alex-ID: agm007655352 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
NaTeHO4
Alex-ID
agm007655352
元素数
4
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
170.81
ų
晶胞参数 a
5.2731
Å
晶胞参数 b
6.0888
Å
晶胞参数 c
5.4539
Å
α 角
90.00
°
β 角
102.72
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NaTeHO4
Na
2.00 · 14.3%
Te
2.00 · 14.3%
H
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-1.5717
eV/atom
校正后总能量
-77.0708
eV
原始总能量
-71.4524
eV

电子结构

间接带隙
1.5032
eV
直接带隙
1.6072
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_714_spg11

分解产物

Na2Te2O7 H2O

计算时间

2025-01-26 03:28:08

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: agm007655352).

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 agm007655352
data_agm007655352
_cell_length_a     5.27312
_cell_length_b     6.08876
_cell_length_c     5.45389
_cell_angle_alpha  90.00000
_cell_angle_beta   102.72222
_cell_angle_gamma  90.00000
_cell_volume       170.80778
_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 0.59750 0.00031 0.47470 1.00000
  Na2 Na 0.40250 0.50031 0.52530 1.00000
  Te1 Te 0.01768 0.75300 0.01219 1.00000
  Te2 Te 0.98232 0.25300 0.98781 1.00000
  H1 H 0.45980 0.25461 0.02655 1.00000
  H2 H 0.54020 0.75461 0.97345 1.00000
  O1 O 0.35161 0.25022 0.16198 1.00000
  O2 O 0.36589 0.75232 0.18228 1.00000
  O3 O 0.93061 0.00778 0.21851 1.00000
  O4 O 0.93937 0.49741 0.22132 1.00000
  O5 O 0.06939 0.50778 0.78149 1.00000
  O6 O 0.06063 0.99741 0.77868 1.00000
  O7 O 0.63411 0.25232 0.81772 1.00000
  O8 O 0.64839 0.75022 0.83802 1.00000
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