Te2W(NO4)2

Alexandria ALEX

Alex-ID: agm005273753 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Te2W(NO4)2

Alex-ID

agm005273753

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

496.74

Å³

晶胞参数 a

7.1344

晶胞参数 b

7.5077

晶胞参数 c

9.3778

α 角

81.47

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Te2W(NO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.5411

eV/atom

形成能

-0.9195

eV/atom

校正后总能量

-173.5221

原始总能量

-153.5835

电子结构

间接带隙

0.1541

直接带隙

0.1541

费米能级态密度

5.8026

总磁矩

8.0002

μB

其他信息

原型 ID

AB2C2D8_231_spg4

分解产物

N2O WO3 TeO2

计算时间

2023-05-11 00:27:12.531428

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: agm005273753).

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 agm005273753
data_agm005273753
_cell_length_a     7.13442
_cell_length_b     7.50765
_cell_length_c     9.37777
_cell_angle_alpha  81.46710
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       496.73870
_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 0.66790 0.54254 0.97488 1.00000
  Te2 Te 0.16790 0.45746 0.02512 1.00000
  Te3 Te 0.01201 0.58101 0.33341 1.00000
  Te4 Te 0.51201 0.41899 0.66659 1.00000
  W1 W 0.94949 0.38591 0.73300 1.00000
  W2 W 0.44949 0.61409 0.26700 1.00000
  N1 N 0.52951 0.97662 0.89859 1.00000
  N2 N 0.02951 0.02338 0.10141 1.00000
  N3 N 0.91599 0.90852 0.46886 1.00000
  N4 N 0.41599 0.09148 0.53114 1.00000
  O1 O 0.72303 0.25575 0.67004 1.00000
  O2 O 0.22303 0.74425 0.32996 1.00000
  O3 O 0.08688 0.19218 0.77263 1.00000
  O4 O 0.58688 0.80782 0.22737 1.00000
  O5 O 0.04270 0.48076 0.55003 1.00000
  O6 O 0.54270 0.51924 0.44997 1.00000
  O7 O 0.83985 0.35177 0.94037 1.00000
  O8 O 0.33985 0.64823 0.05963 1.00000
  O9 O 0.70630 0.58440 0.70892 1.00000
  O10 O 0.20630 0.41560 0.29108 1.00000
  O11 O 0.10579 0.55856 0.82242 1.00000
  O12 O 0.60579 0.44144 0.17758 1.00000
  O13 O 0.96951 0.59738 0.10187 1.00000
  O14 O 0.46951 0.40262 0.89813 1.00000
  O15 O 0.81854 0.02739 0.42393 1.00000
  O16 O 0.31854 0.97261 0.57607 1.00000

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