K2TeH10O9
Alexandria ALEXAlex-ID: agm005234022 · 空间群: C2/c (#15)
基础信息
化学式
K2TeH10O9
Alex-ID
agm005234022
元素数
4
位点数
88
空间群
C2/c (#15)
晶系
monoclinic
体积
922.13
ų
晶胞参数 a
8.7751
Å
晶胞参数 b
8.7751
Å
晶胞参数 c
17.9056
Å
α 角
67.63
°
β 角
67.63
°
γ 角
47.33
°
组成
元素组成（原子分数）
组成信息
化学式
K2TeH10O9
K
8.00 · 9.1%
Te
4.00 · 4.5%
H
40.00 · 45.5%
O
36.00 · 40.9%
能量与稳定性
凸包上方能量
0.0029
eV/atom
形成能
-1.5217
eV/atom
校正后总能量
-463.3746
eV
原始总能量
-438.0921
eV
电子结构
间接带隙
3.0726
eV
直接带隙
3.1041
eV
费米能级态密度
0.0000
总磁矩
-0.0007
μB
其他信息
原型 ID
AB2C9D10_8_spg15
分解产物
K6Te3(H8O7)4 K2TeO4
计算时间
2023-05-30 03:49:38.794826
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: agm005234022).
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 agm005234022
data_agm005234022
_cell_length_a 8.77507
_cell_length_b 8.77507
_cell_length_c 17.90559
_cell_angle_alpha 67.63386
_cell_angle_beta 67.63386
_cell_angle_gamma 47.32997
_cell_volume 922.13054
_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
K1 K 0.89675 0.07920 0.40801 1.00000
K2 K 0.92080 0.10325 0.09199 1.00000
K3 K 0.10325 0.92080 0.59199 1.00000
K4 K 0.07920 0.89675 0.90801 1.00000
K5 K 0.27603 0.53732 0.35148 1.00000
K6 K 0.46268 0.72397 0.14852 1.00000
K7 K 0.72397 0.46268 0.64852 1.00000
K8 K 0.53732 0.27603 0.85148 1.00000
Te1 Te 0.56694 0.90902 0.42253 1.00000
Te2 Te 0.09098 0.43306 0.07747 1.00000
Te3 Te 0.43306 0.09098 0.57747 1.00000
Te4 Te 0.90902 0.56694 0.92253 1.00000
H1 H 0.62511 0.57827 0.33453 1.00000
H2 H 0.42173 0.37489 0.16547 1.00000
H3 H 0.37489 0.42173 0.66547 1.00000
H4 H 0.57827 0.62511 0.83453 1.00000
H5 H 0.75934 0.46262 0.25762 1.00000
H6 H 0.53738 0.24066 0.24238 1.00000
H7 H 0.24066 0.53738 0.74238 1.00000
H8 H 0.46262 0.75934 0.75762 1.00000
H9 H 0.90749 0.51360 0.34458 1.00000
H10 H 0.48640 0.09251 0.15542 1.00000
H11 H 0.09251 0.48640 0.65542 1.00000
H12 H 0.51360 0.90749 0.84458 1.00000
H13 H 0.33204 0.94812 0.26327 1.00000
H14 H 0.05188 0.66796 0.23673 1.00000
H15 H 0.66796 0.05188 0.73673 1.00000
H16 H 0.94812 0.33204 0.76327 1.00000
H17 H 0.03292 0.41052 0.26332 1.00000
H18 H 0.58948 0.96708 0.23668 1.00000
H19 H 0.96708 0.58948 0.73668 1.00000
H20 H 0.41052 0.03292 0.76332 1.00000
H21 H 0.20650 0.19761 0.37765 1.00000
H22 H 0.80239 0.79350 0.12235 1.00000
H23 H 0.79350 0.80239 0.62235 1.00000
H24 H 0.19761 0.20650 0.87765 1.00000
H25 H 0.61822 0.31486 0.54939 1.00000
H26 H 0.68514 0.38178 0.95061 1.00000
H27 H 0.38178 0.68514 0.45061 1.00000
H28 H 0.31486 0.61822 0.04939 1.00000
H29 H 0.69647 0.44749 0.48812 1.00000
H30 H 0.55251 0.30353 0.01188 1.00000
H31 H 0.30353 0.55251 0.51188 1.00000
H32 H 0.44749 0.69647 0.98812 1.00000
H33 H 0.85013 0.76270 0.48813 1.00000
H34 H 0.23730 0.14987 0.01187 1.00000
H35 H 0.14987 0.23730 0.51187 1.00000
H36 H 0.76270 0.85013 0.98813 1.00000
H37 H 0.11719 0.12228 0.23550 1.00000
H38 H 0.87772 0.88281 0.26450 1.00000
H39 H 0.88281 0.87772 0.76450 1.00000
H40 H 0.12228 0.11719 0.73550 1.00000
O1 O 0.49523 0.84987 0.54557 1.00000
O2 O 0.15013 0.50477 0.95443 1.00000
O3 O 0.50477 0.15013 0.45443 1.00000
O4 O 0.84987 0.49523 0.04557 1.00000
O5 O 0.62335 0.66767 0.41138 1.00000
O6 O 0.33233 0.37665 0.08862 1.00000
O7 O 0.37665 0.33233 0.58862 1.00000
O8 O 0.66767 0.62335 0.91138 1.00000
O9 O 0.04987 0.43092 0.31064 1.00000
O10 O 0.56908 0.95013 0.18936 1.00000
O11 O 0.95013 0.56908 0.68936 1.00000
O12 O 0.43092 0.04987 0.81064 1.00000
O13 O 0.61961 0.01430 0.31045 1.00000
O14 O 0.98570 0.38039 0.18955 1.00000
O15 O 0.38039 0.98570 0.68955 1.00000
O16 O 0.01430 0.61961 0.81045 1.00000
O17 O 0.86439 0.74454 0.43370 1.00000
O18 O 0.25546 0.13561 0.06630 1.00000
O19 O 0.13561 0.25546 0.56630 1.00000
O20 O 0.74454 0.86439 0.93370 1.00000
O21 O 0.25537 0.08943 0.42863 1.00000
O22 O 0.91057 0.74463 0.07137 1.00000
O23 O 0.74463 0.91057 0.57137 1.00000
O24 O 0.08943 0.25537 0.92863 1.00000
O25 O 0.63925 0.49373 0.30443 1.00000
O26 O 0.50627 0.36075 0.19557 1.00000
O27 O 0.36075 0.50627 0.69557 1.00000
O28 O 0.49373 0.63925 0.80443 1.00000
O29 O 0.74251 0.31179 0.52753 1.00000
O30 O 0.68821 0.25749 0.97247 1.00000
O31 O 0.25749 0.68821 0.47247 1.00000
O32 O 0.31179 0.74251 0.02753 1.00000
O33 O 0.19711 0.97908 0.27080 1.00000
O34 O 0.02092 0.80289 0.22920 1.00000
O35 O 0.80289 0.02092 0.72920 1.00000
O36 O 0.97908 0.19711 0.77080 1.00000
