Ce3Co29(Ge2B5)2
Alexandria ALEXAlex-ID: agm016997296 · 空间群: P4/nmm (#129)
基础信息
化学式
Ce3Co29(Ge2B5)2
Alex-ID
agm016997296
元素数
4
位点数
92
空间群
P4/nmm (#129)
晶系
tetragonal
体积
989.96
ų
晶胞参数 a
11.2091
Å
晶胞参数 b
11.2091
Å
晶胞参数 c
7.8791
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
Ce3Co29(Ge2B5)2
Ce
6.00 · 6.5%
Co
58.00 · 63.0%
Ge
8.00 · 8.7%
B
20.00 · 21.7%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3724
eV/atom
校正后总能量
-652.4955
eV
原始总能量
-652.4956
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
92.2375
总磁矩
32.8440
μB
其他信息
原型 ID
A3B4C10D29_0_spg129
分解产物
Ce3Co29(Ge2B5)2
计算时间
2024-09-26 13:10:04.157706
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: agm016997296).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm016997296
data_agm016997296
_cell_length_a 11.20908
_cell_length_b 11.20908
_cell_length_c 7.87912
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 989.96009
_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
Ce1 Ce 0.25000 0.75000 0.00000 1.00000
Ce2 Ce 0.25000 0.25000 0.00000 1.00000
Ce3 Ce 0.75000 0.75000 0.00000 1.00000
Ce4 Ce 0.75000 0.25000 0.00000 1.00000
Ce5 Ce 0.00000 0.00000 0.50000 1.00000
Ce6 Ce 0.50000 0.50000 0.50000 1.00000
Co1 Co 0.33886 0.67690 0.33925 1.00000
Co2 Co 0.27425 0.00000 0.52308 1.00000
Co3 Co 0.50000 0.77425 0.52308 1.00000
Co4 Co 0.50000 0.22575 0.52308 1.00000
Co5 Co 0.83755 0.50000 0.96945 1.00000
Co6 Co 0.00000 0.66245 0.96945 1.00000
Co7 Co 0.00000 0.33755 0.96945 1.00000
Co8 Co 0.16245 0.50000 0.96945 1.00000
Co9 Co 0.66245 0.00000 0.03055 1.00000
Co10 Co 0.33755 0.00000 0.03055 1.00000
Co11 Co 0.50000 0.83755 0.03055 1.00000
Co12 Co 0.50000 0.16245 0.03055 1.00000
Co13 Co 0.88506 0.38506 0.25095 1.00000
Co14 Co 0.88506 0.61494 0.25095 1.00000
Co15 Co 0.11494 0.38506 0.25095 1.00000
Co16 Co 0.11494 0.61494 0.25095 1.00000
Co17 Co 0.61494 0.88506 0.74905 1.00000
Co18 Co 0.38506 0.11494 0.74905 1.00000
Co19 Co 0.38506 0.88506 0.74905 1.00000
Co20 Co 0.61494 0.11494 0.74905 1.00000
Co21 Co 0.89062 0.39062 0.69876 1.00000
Co22 Co 0.89062 0.60938 0.69876 1.00000
Co23 Co 0.10938 0.39062 0.69876 1.00000
Co24 Co 0.10938 0.60938 0.69876 1.00000
Co25 Co 0.60938 0.89062 0.30124 1.00000
Co26 Co 0.39062 0.10938 0.30124 1.00000
Co27 Co 0.39062 0.89062 0.30124 1.00000
Co28 Co 0.60938 0.10938 0.30124 1.00000
Co29 Co 0.33886 0.32310 0.33925 1.00000
Co30 Co 0.82310 0.16114 0.33925 1.00000
Co31 Co 0.17690 0.83886 0.33925 1.00000
Co32 Co 0.66114 0.67690 0.33925 1.00000
Co33 Co 0.16114 0.82310 0.66075 1.00000
Co34 Co 0.83886 0.17690 0.66075 1.00000
Co35 Co 0.32310 0.33886 0.66075 1.00000
Co36 Co 0.61096 0.50000 0.88740 1.00000
Co37 Co 0.16114 0.17690 0.66075 1.00000
Co38 Co 0.67690 0.33886 0.66075 1.00000
Co39 Co 0.32310 0.66114 0.66075 1.00000
Co40 Co 0.83886 0.82310 0.66075 1.00000
Co41 Co 0.72575 0.00000 0.52308 1.00000
Co42 Co 0.00000 0.88904 0.88740 1.00000
Co43 Co 0.17690 0.16114 0.33925 1.00000
Co44 Co 0.82310 0.83886 0.33925 1.00000
Co45 Co 0.00000 0.11096 0.88740 1.00000
Co46 Co 0.38904 0.50000 0.88740 1.00000
Co47 Co 0.50000 0.00000 0.53153 1.00000
Co48 Co 0.00000 0.50000 0.46847 1.00000
Co49 Co 0.11096 0.00000 0.11260 1.00000
Co50 Co 0.22575 0.50000 0.47692 1.00000
Co51 Co 0.00000 0.27425 0.47692 1.00000
Co52 Co 0.00000 0.72575 0.47692 1.00000
Co53 Co 0.77425 0.50000 0.47692 1.00000
Co54 Co 0.50000 0.61096 0.11260 1.00000
Co55 Co 0.50000 0.38904 0.11260 1.00000
Co56 Co 0.88904 0.00000 0.11260 1.00000
Co57 Co 0.67690 0.66114 0.66075 1.00000
Co58 Co 0.66114 0.32310 0.33925 1.00000
Ge1 Ge 0.50000 0.68249 0.82340 1.00000
Ge2 Ge 0.31751 0.50000 0.17660 1.00000
Ge3 Ge 0.00000 0.18249 0.17660 1.00000
Ge4 Ge 0.00000 0.81751 0.17660 1.00000
Ge5 Ge 0.68249 0.50000 0.17660 1.00000
Ge6 Ge 0.18249 0.00000 0.82340 1.00000
Ge7 Ge 0.81751 0.00000 0.82340 1.00000
Ge8 Ge 0.50000 0.31751 0.82340 1.00000
B1 B 0.68520 0.18520 0.51791 1.00000
B2 B 0.31480 0.81480 0.51791 1.00000
B3 B 0.31480 0.18520 0.51791 1.00000
B4 B 0.68520 0.81480 0.51791 1.00000
B5 B 0.18520 0.68520 0.48209 1.00000
B6 B 0.18520 0.31480 0.48209 1.00000
B7 B 0.50000 0.25531 0.26154 1.00000
B8 B 0.50000 0.74469 0.26154 1.00000
B9 B 0.24469 0.00000 0.26154 1.00000
B10 B 0.75531 0.00000 0.26154 1.00000
B11 B 0.25531 0.50000 0.73846 1.00000
B12 B 0.00000 0.24469 0.73846 1.00000
B13 B 0.00000 0.75531 0.73846 1.00000
B14 B 0.74469 0.50000 0.73846 1.00000
B15 B 0.50000 0.00000 0.14901 1.00000
B16 B 0.00000 0.50000 0.85099 1.00000
B17 B 0.50000 0.00000 0.89179 1.00000
B18 B 0.00000 0.50000 0.10821 1.00000
B19 B 0.81480 0.68520 0.48209 1.00000
B20 B 0.81480 0.31480 0.48209 1.00000
