Co6Te5O16
Alexandria ALEXAlex-ID: agm005263789 · 空间群: Pnma (#62)
基础信息
化学式
Co6Te5O16
Alex-ID
agm005263789
元素数
3
位点数
108
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,523.75
ų
晶胞参数 a
10.4169
Å
晶胞参数 b
11.2345
Å
晶胞参数 c
13.0203
Å
α 角
90.00
°
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
Co6Te5O16
Co
24.00 · 22.2%
Te
20.00 · 18.5%
O
64.00 · 59.3%
能量与稳定性
凸包上方能量
0.0062
eV/atom
形成能
-1.4452
eV/atom
校正后总能量
-707.2146
eV
原始总能量
-617.2920
eV
电子结构
间接带隙
2.1037
eV
直接带隙
2.1486
eV
费米能级态密度
0.0000
总磁矩
71.5708
μB
其他信息
原型 ID
A5B6C16_5_spg62
分解产物
Co2Te3O8 CoO
计算时间
2023-05-02 09:04:22.447518
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: agm005263789).
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 agm005263789
data_agm005263789
_cell_length_a 10.41693
_cell_length_b 11.23453
_cell_length_c 13.02026
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1523.75245
_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
Co1 Co 0.93266 0.24761 0.00616 1.00000
Co2 Co 0.43266 0.75239 0.99384 1.00000
Co3 Co 0.40958 0.24957 0.77020 1.00000
Co4 Co 0.57300 0.98476 0.89297 1.00000
Co5 Co 0.09042 0.24957 0.77020 1.00000
Co6 Co 0.59042 0.25043 0.27020 1.00000
Co7 Co 0.07300 0.01524 0.10703 1.00000
Co8 Co 0.40958 0.74957 0.72980 1.00000
Co9 Co 0.43266 0.25239 0.50616 1.00000
Co10 Co 0.09042 0.74957 0.72980 1.00000
Co11 Co 0.93266 0.74761 0.49384 1.00000
Co12 Co 0.07300 0.51524 0.39297 1.00000
Co13 Co 0.56734 0.74761 0.49384 1.00000
Co14 Co 0.06734 0.25239 0.50616 1.00000
Co15 Co 0.92700 0.48476 0.60703 1.00000
Co16 Co 0.42700 0.01524 0.10703 1.00000
Co17 Co 0.06734 0.75239 0.99384 1.00000
Co18 Co 0.90958 0.75043 0.22980 1.00000
Co19 Co 0.57300 0.48476 0.60703 1.00000
Co20 Co 0.56734 0.24761 0.00616 1.00000
Co21 Co 0.59042 0.75043 0.22980 1.00000
Co22 Co 0.90958 0.25043 0.27020 1.00000
Co23 Co 0.42700 0.51524 0.39297 1.00000
Co24 Co 0.92700 0.98476 0.89297 1.00000
Te1 Te 0.75000 0.22111 0.50683 1.00000
Te2 Te 0.75000 0.53425 0.36157 1.00000
Te3 Te 0.03751 0.98964 0.36500 1.00000
Te4 Te 0.25000 0.77889 0.49317 1.00000
Te5 Te 0.53751 0.01036 0.63500 1.00000
Te6 Te 0.46249 0.98964 0.36500 1.00000
Te7 Te 0.03751 0.48964 0.13500 1.00000
Te8 Te 0.53751 0.51036 0.86500 1.00000
Te9 Te 0.25000 0.80030 0.18467 1.00000
Te10 Te 0.75000 0.03425 0.13843 1.00000
Te11 Te 0.25000 0.27889 0.00683 1.00000
Te12 Te 0.25000 0.30030 0.31533 1.00000
Te13 Te 0.75000 0.69970 0.68467 1.00000
Te14 Te 0.96249 0.51036 0.86500 1.00000
Te15 Te 0.25000 0.46575 0.63843 1.00000
Te16 Te 0.25000 0.96575 0.86157 1.00000
Te17 Te 0.96249 0.01036 0.63500 1.00000
Te18 Te 0.75000 0.72111 0.99317 1.00000
Te19 Te 0.75000 0.19970 0.81533 1.00000
Te20 Te 0.46249 0.48964 0.13500 1.00000
O1 O 0.05616 0.32484 0.34945 1.00000
O2 O 0.88852 0.06122 0.04162 1.00000
O3 O 0.61036 0.81369 0.94232 1.00000
O4 O 0.44384 0.32484 0.34945 1.00000
O5 O 0.48167 0.92541 0.75611 1.00000
O6 O 0.11148 0.43878 0.54162 1.00000
O7 O 0.38964 0.68631 0.44232 1.00000
O8 O 0.04546 0.89806 0.54617 1.00000
O9 O 0.75000 0.78066 0.55377 1.00000
O10 O 0.94384 0.67516 0.65055 1.00000
O11 O 0.88852 0.56122 0.45838 1.00000
O12 O 0.41778 0.63772 0.85862 1.00000
O13 O 0.44384 0.82484 0.15055 1.00000
O14 O 0.51833 0.07459 0.24389 1.00000
O15 O 0.88964 0.81369 0.94232 1.00000
O16 O 0.38852 0.43878 0.54162 1.00000
O17 O 0.25000 0.97145 0.16614 1.00000
O18 O 0.75000 0.28117 0.36866 1.00000
O19 O 0.55616 0.17516 0.84945 1.00000
O20 O 0.75000 0.69175 0.31344 1.00000
O21 O 0.45454 0.39806 0.95383 1.00000
O22 O 0.98167 0.57459 0.25611 1.00000
O23 O 0.38964 0.18631 0.05768 1.00000
O24 O 0.61148 0.06122 0.04162 1.00000
O25 O 0.58222 0.86228 0.35862 1.00000
O26 O 0.04546 0.39806 0.95383 1.00000
O27 O 0.25000 0.30825 0.68656 1.00000
O28 O 0.25000 0.80825 0.81344 1.00000
O29 O 0.25000 0.21934 0.44623 1.00000
O30 O 0.25000 0.21883 0.86866 1.00000
O31 O 0.11148 0.93878 0.95838 1.00000
O32 O 0.38852 0.93878 0.95838 1.00000
O33 O 0.75000 0.78117 0.13134 1.00000
O34 O 0.95454 0.10194 0.45383 1.00000
O35 O 0.54546 0.60194 0.04617 1.00000
O36 O 0.91778 0.36228 0.14138 1.00000
O37 O 0.01833 0.92541 0.75611 1.00000
O38 O 0.41778 0.13772 0.64138 1.00000
O39 O 0.61148 0.56122 0.45838 1.00000
O40 O 0.75000 0.19175 0.18656 1.00000
O41 O 0.05616 0.82484 0.15055 1.00000
O42 O 0.55616 0.67516 0.65055 1.00000
O43 O 0.08222 0.13772 0.64138 1.00000
O44 O 0.98167 0.07459 0.24389 1.00000
O45 O 0.45454 0.89806 0.54617 1.00000
O46 O 0.61036 0.31369 0.55768 1.00000
O47 O 0.75000 0.02855 0.83386 1.00000
O48 O 0.25000 0.47145 0.33386 1.00000
O49 O 0.25000 0.71934 0.05377 1.00000
O50 O 0.88964 0.31369 0.55768 1.00000
O51 O 0.75000 0.52855 0.66614 1.00000
O52 O 0.75000 0.28066 0.94623 1.00000
O53 O 0.11036 0.18631 0.05768 1.00000
O54 O 0.08222 0.63772 0.85862 1.00000
O55 O 0.01833 0.42541 0.74389 1.00000
O56 O 0.54546 0.10194 0.45383 1.00000
O57 O 0.11036 0.68631 0.44232 1.00000
O58 O 0.48167 0.42541 0.74389 1.00000
O59 O 0.25000 0.71883 0.63134 1.00000
O60 O 0.91778 0.86228 0.35862 1.00000
O61 O 0.94384 0.17516 0.84945 1.00000
O62 O 0.51833 0.57459 0.25611 1.00000
O63 O 0.58222 0.36228 0.14138 1.00000
O64 O 0.95454 0.60194 0.04617 1.00000
