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Te3H9O2

Alexandria ALEX

Alex-ID: agm006190937 · 空间群: P-3m1 (#164)

基础信息

化学式
Te3H9O2
Alex-ID
agm006190937
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
193.46
ų
晶胞参数 a
4.1906
Å
晶胞参数 b
4.1907
Å
晶胞参数 c
12.7185
Å
α 角
89.99
°
β 角
90.01
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Te3H9O2
O
2.00 · 14.3%
Te
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.5296
eV/atom
形成能
-0.0941
eV/atom
校正后总能量
-49.8167
eV
原始总能量
-48.4122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
4.9096
总磁矩
0.3225
μB

其他信息

原型 ID

A2B3C9_423_spg164

分解产物

TeH2 H2O Te

计算时间

2024-02-06 20:34:33

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: agm006190937).

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 agm006190937
data_agm006190937
_cell_length_a     4.19060
_cell_length_b     4.19074
_cell_length_c     12.71848
_cell_angle_alpha  89.99123
_cell_angle_beta   90.00735
_cell_angle_gamma  119.98767
_cell_volume       193.45793
_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
  O1 O 0.33335 0.66664 0.76795 1.00000
  O2 O 0.66665 0.33336 0.23205 1.00000
  Te1 Te 0.33331 0.66671 0.41564 1.00000
  Te2 Te 0.00000 0.00000 0.00000 1.00000
  Te3 Te 0.66669 0.33329 0.58436 1.00000
  H1 H 0.79258 0.58510 0.26813 1.00000
  H2 H 0.79260 0.20739 0.26807 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.20740 0.79261 0.73193 1.00000
  H5 H 0.58512 0.79259 0.73188 1.00000
  H6 H 0.41488 0.20741 0.26812 1.00000
  H7 H 0.20742 0.41490 0.73187 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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