Cs6In2Co2Ge9O26
Alexandria ALEXAlex-ID: agm010143017 · 空间群: Aea2 (#41)
基础信息
化学式
Cs6In2Co2Ge9O26
Alex-ID
agm010143017
元素数
5
位点数
90
空间群
Aea2 (#41)
晶系
orthorhombic
体积
1,620.33
ų
晶胞参数 a
8.6223
Å
晶胞参数 b
8.6223
Å
晶胞参数 c
21.9830
Å
α 角
90.00
°
β 角
90.00
°
γ 角
97.50
°
组成
元素组成（原子分数）
组成信息
化学式
Cs6In2Co2Ge9O26
Cs
12.00 · 13.3%
In
4.00 · 4.4%
Co
4.00 · 4.4%
Ge
18.00 · 20.0%
O
52.00 · 57.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-2.0890
eV/atom
校正后总能量
-578.7992
eV
原始总能量
-534.7841
eV
电子结构
间接带隙
1.9994
eV
直接带隙
1.9994
eV
费米能级态密度
0.0000
总磁矩
12.0074
μB
其他信息
原型 ID
A2B2C6D9E26_0_spg41
分解产物
Cs6In2Co2Ge9O26
计算时间
2024-11-18 03:35:37.008858
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: agm010143017).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010143017
data_agm010143017
_cell_length_a 8.62230
_cell_length_b 8.62230
_cell_length_c 21.98299
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.49728
_cell_volume 1620.33290
_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
Cs1 Cs 0.99073 0.99073 0.50000 1.00000
Cs2 Cs 0.10513 0.77377 0.13161 1.00000
Cs3 Cs 0.20769 0.29387 0.83381 1.00000
Cs4 Cs 0.49073 0.49073 0.00000 1.00000
Cs5 Cs 0.60513 0.27377 0.36839 1.00000
Cs6 Cs 0.70769 0.79387 0.66619 1.00000
Cs7 Cs 0.27377 0.60513 0.63161 1.00000
Cs8 Cs 0.77377 0.10513 0.86839 1.00000
Cs9 Cs 0.29387 0.20769 0.16619 1.00000
Cs10 Cs 0.32145 0.32145 0.50000 1.00000
Cs11 Cs 0.79387 0.70769 0.33381 1.00000
Cs12 Cs 0.82145 0.82145 0.00000 1.00000
In1 In 0.31721 0.72616 0.40967 1.00000
In2 In 0.22616 0.81721 0.90967 1.00000
In3 In 0.81721 0.22616 0.09033 1.00000
In4 In 0.72616 0.31721 0.59033 1.00000
Co1 Co 0.84465 0.05686 0.22699 1.00000
Co2 Co 0.55686 0.34465 0.72699 1.00000
Co3 Co 0.34465 0.55686 0.27301 1.00000
Co4 Co 0.05686 0.84465 0.77301 1.00000
Ge1 Ge 0.49940 0.64985 0.82290 1.00000
Ge2 Ge 0.64985 0.49940 0.17710 1.00000
Ge3 Ge 0.57582 0.85810 0.13814 1.00000
Ge4 Ge 0.48466 0.02682 0.01189 1.00000
Ge5 Ge 0.02682 0.48466 0.98811 1.00000
Ge6 Ge 0.35810 0.07582 0.63814 1.00000
Ge7 Ge 0.85810 0.57582 0.86186 1.00000
Ge8 Ge 0.98466 0.52682 0.48811 1.00000
Ge9 Ge 0.48040 0.92343 0.27588 1.00000
Ge10 Ge 0.92343 0.48040 0.72412 1.00000
Ge11 Ge 0.07582 0.35810 0.36186 1.00000
Ge12 Ge 0.14145 0.14145 0.00000 1.00000
Ge13 Ge 0.52682 0.98466 0.51189 1.00000
Ge14 Ge 0.64145 0.64145 0.50000 1.00000
Ge15 Ge 0.42343 0.98040 0.77588 1.00000
Ge16 Ge 0.14985 0.99940 0.32290 1.00000
Ge17 Ge 0.98040 0.42343 0.22412 1.00000
Ge18 Ge 0.99940 0.14985 0.67710 1.00000
O1 O 0.02749 0.97466 0.25928 1.00000
O2 O 0.50937 0.17265 0.78509 1.00000
O3 O 0.11798 0.16301 0.37150 1.00000
O4 O 0.83816 0.12854 0.62855 1.00000
O5 O 0.87050 0.43570 0.80257 1.00000
O6 O 0.74965 0.43205 0.68230 1.00000
O7 O 0.45074 0.92750 0.94328 1.00000
O8 O 0.84795 0.55946 0.20478 1.00000
O9 O 0.92750 0.45074 0.05672 1.00000
O10 O 0.46250 0.87979 0.07191 1.00000
O11 O 0.17195 0.63324 0.48588 1.00000
O12 O 0.42750 0.95074 0.44328 1.00000
O13 O 0.37979 0.96250 0.57191 1.00000
O14 O 0.43570 0.87050 0.19743 1.00000
O15 O 0.65188 0.83875 0.52962 1.00000
O16 O 0.66301 0.61798 0.87150 1.00000
O17 O 0.37050 0.93570 0.69743 1.00000
O18 O 0.13324 0.67195 0.98588 1.00000
O19 O 0.05946 0.34795 0.70478 1.00000
O20 O 0.74668 0.99089 0.14446 1.00000
O21 O 0.24668 0.49089 0.35554 1.00000
O22 O 0.51153 0.60322 0.43922 1.00000
O23 O 0.87979 0.46250 0.92809 1.00000
O24 O 0.49089 0.24668 0.64446 1.00000
O25 O 0.99089 0.74668 0.85554 1.00000
O26 O 0.96250 0.37979 0.42809 1.00000
O27 O 0.55946 0.84795 0.79522 1.00000
O28 O 0.17265 0.50937 0.21491 1.00000
O29 O 0.63324 0.17195 0.51412 1.00000
O30 O 0.61798 0.66301 0.12850 1.00000
O31 O 0.15188 0.33875 0.97038 1.00000
O32 O 0.93205 0.24965 0.18230 1.00000
O33 O 0.24965 0.93205 0.81770 1.00000
O34 O 0.43205 0.74965 0.31770 1.00000
O35 O 0.93570 0.37050 0.30257 1.00000
O36 O 0.00937 0.67265 0.71491 1.00000
O37 O 0.47466 0.52749 0.75928 1.00000
O38 O 0.16301 0.11798 0.62850 1.00000
O39 O 0.97466 0.02749 0.74072 1.00000
O40 O 0.33816 0.62854 0.87145 1.00000
O41 O 0.12854 0.83816 0.37145 1.00000
O42 O 0.52749 0.47466 0.24072 1.00000
O43 O 0.33875 0.15188 0.02962 1.00000
O44 O 0.83875 0.65188 0.47038 1.00000
O45 O 0.34795 0.05946 0.29522 1.00000
O46 O 0.67195 0.13324 0.01412 1.00000
O47 O 0.95074 0.42750 0.55672 1.00000
O48 O 0.01153 0.10322 0.06078 1.00000
O49 O 0.62854 0.33816 0.12855 1.00000
O50 O 0.60322 0.51153 0.56078 1.00000
O51 O 0.67265 0.00937 0.28509 1.00000
O52 O 0.10322 0.01153 0.93922 1.00000
