Te2H18N4O11
Alexandria ALEXAlex-ID: agm005223375 · 空间群: C2/c (#15)
基础信息
化学式
Te2H18N4O11
Alex-ID
agm005223375
元素数
4
位点数
70
空间群
C2/c (#15)
晶系
monoclinic
体积
667.75
ų
晶胞参数 a
6.8880
Å
晶胞参数 b
6.8880
Å
晶胞参数 c
16.4354
Å
α 角
79.51
°
β 角
79.51
°
γ 角
61.19
°
组成
元素组成（原子分数）
组成信息
化学式
Te2H18N4O11
Te
4.00 · 5.7%
H
36.00 · 51.4%
N
8.00 · 11.4%
O
22.00 · 31.4%
能量与稳定性
凸包上方能量
0.2319
eV/atom
形成能
-0.9793
eV/atom
校正后总能量
-370.4493
eV
原始总能量
-354.9990
eV
电子结构
间接带隙
1.9053
eV
直接带隙
1.9053
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B4C11D18_0_spg15
分解产物
TeN4 TeO2 H2O
计算时间
2024-10-19 13:41:10
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: agm005223375).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005223375
data_agm005223375
_cell_length_a 6.88797
_cell_length_b 6.88797
_cell_length_c 16.43535
_cell_angle_alpha 79.50866
_cell_angle_beta 79.50866
_cell_angle_gamma 61.18515
_cell_volume 667.75183
_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 0.95810 0.98576 0.85384 1.00000
Te2 Te 0.01424 0.04190 0.64616 1.00000
Te3 Te 0.04190 0.01424 0.14616 1.00000
Te4 Te 0.98576 0.95810 0.35384 1.00000
H1 H 0.77263 0.14005 0.99146 1.00000
H2 H 0.85995 0.22737 0.50854 1.00000
H3 H 0.22737 0.85995 0.00854 1.00000
H4 H 0.14005 0.77263 0.49146 1.00000
H5 H 0.67258 0.53418 0.82190 1.00000
H6 H 0.46582 0.32742 0.67810 1.00000
H7 H 0.32742 0.46582 0.17810 1.00000
H8 H 0.53418 0.67258 0.32190 1.00000
H9 H 0.62504 0.78117 0.76726 1.00000
H10 H 0.21883 0.37496 0.73274 1.00000
H11 H 0.37496 0.21883 0.23274 1.00000
H12 H 0.78117 0.62504 0.26726 1.00000
H13 H 0.45429 0.78044 0.85600 1.00000
H14 H 0.21956 0.54571 0.64400 1.00000
H15 H 0.54571 0.21956 0.14400 1.00000
H16 H 0.78044 0.45429 0.35600 1.00000
H17 H 0.73409 0.71136 0.85699 1.00000
H18 H 0.28864 0.26591 0.64301 1.00000
H19 H 0.26591 0.28864 0.14301 1.00000
H20 H 0.71136 0.73409 0.35699 1.00000
H21 H 0.84293 0.54114 0.08622 1.00000
H22 H 0.45886 0.15707 0.41378 1.00000
H23 H 0.15707 0.45886 0.91378 1.00000
H24 H 0.54114 0.84293 0.58622 1.00000
H25 H 0.80058 0.72063 0.99784 1.00000
H26 H 0.27937 0.19942 0.50216 1.00000
H27 H 0.19942 0.27937 0.00216 1.00000
H28 H 0.72063 0.80058 0.49784 1.00000
H29 H 0.57389 0.74017 0.06782 1.00000
H30 H 0.25983 0.42611 0.43218 1.00000
H31 H 0.42611 0.25983 0.93218 1.00000
H32 H 0.74017 0.57389 0.56782 1.00000
H33 H 0.75779 0.82205 0.08816 1.00000
H34 H 0.17795 0.24221 0.41184 1.00000
H35 H 0.24221 0.17795 0.91184 1.00000
H36 H 0.82205 0.75779 0.58816 1.00000
N1 N 0.61826 0.70008 0.82592 1.00000
N2 N 0.29992 0.38174 0.67408 1.00000
N3 N 0.38174 0.29992 0.17408 1.00000
N4 N 0.70008 0.61826 0.32592 1.00000
N5 N 0.74046 0.70525 0.06141 1.00000
N6 N 0.29475 0.25954 0.43859 1.00000
N7 N 0.25954 0.29475 0.93859 1.00000
N8 N 0.70525 0.74046 0.56141 1.00000
O1 O 0.97889 0.26927 0.78799 1.00000
O2 O 0.73073 0.02111 0.71201 1.00000
O3 O 0.02111 0.73073 0.21201 1.00000
O4 O 0.26927 0.97889 0.28799 1.00000
O5 O 0.67664 0.10823 0.79167 1.00000
O6 O 0.89177 0.32336 0.70833 1.00000
O7 O 0.32336 0.89177 0.20833 1.00000
O8 O 0.10823 0.67664 0.29167 1.00000
O9 O 0.14424 0.85576 0.75000 1.00000
O10 O 0.85576 0.14424 0.25000 1.00000
O11 O 0.93433 0.72535 0.89950 1.00000
O12 O 0.27465 0.06567 0.60050 1.00000
O13 O 0.06567 0.27465 0.10050 1.00000
O14 O 0.72535 0.93433 0.39950 1.00000
O15 O 0.72398 0.18729 0.93327 1.00000
O16 O 0.81271 0.27602 0.56673 1.00000
O17 O 0.27602 0.81271 0.06673 1.00000
O18 O 0.18729 0.72398 0.43327 1.00000
O19 O 0.20033 0.93756 0.90686 1.00000
O20 O 0.06244 0.79967 0.59314 1.00000
O21 O 0.79966 0.06244 0.09314 1.00000
O22 O 0.93756 0.20033 0.40686 1.00000
