Y3Co22
Alexandria ALEXAlex-ID: agm007759997 · 空间群: I4_1/amd (#141)
基础信息
化学式
Y3Co22
Alex-ID
agm007759997
元素数
2
位点数
50
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
646.44
ų
晶胞参数 a
11.3315
Å
晶胞参数 b
11.3315
Å
晶胞参数 c
11.3315
Å
α 角
137.91
°
β 角
137.91
°
γ 角
61.04
°
组成
元素组成（原子分数）
组成信息
化学式
Y3Co22
Y
6.00 · 12.0%
Co
44.00 · 88.0%
能量与稳定性
凸包上方能量
0.0030
eV/atom
形成能
-0.0866
eV/atom
校正后总能量
-356.5531
eV
原始总能量
-356.5531
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
54.5518
总磁矩
64.2513
μB
其他信息
原型 ID
A3B22_1_spg141
分解产物
Y2Co17 YCo3
计算时间
2025-02-27 04:29:36
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: agm007759997).
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 agm007759997
data_agm007759997
_cell_length_a 11.33153
_cell_length_b 11.33153
_cell_length_c 11.33153
_cell_angle_alpha 137.91359
_cell_angle_beta 137.91359
_cell_angle_gamma 61.03536
_cell_volume 646.44181
_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
Y1 Y 0.87717 0.87717 0.00000 1.00000
Y2 Y 0.62717 0.12717 0.50000 1.00000
Y3 Y 0.87283 0.37283 0.50000 1.00000
Y4 Y 0.12283 0.12283 0.00000 1.00000
Y5 Y 0.25000 0.75000 0.50000 1.00000
Y6 Y 0.50000 0.50000 0.00000 1.00000
Co1 Co 0.95603 0.43484 0.01646 1.00000
Co2 Co 0.95603 0.93957 0.52118 1.00000
Co3 Co 0.18484 0.20603 0.51646 1.00000
Co4 Co 0.18484 0.66839 0.97882 1.00000
Co5 Co 0.41839 0.43484 0.47882 1.00000
Co6 Co 0.41839 0.93957 0.98354 1.00000
Co7 Co 0.68957 0.20603 0.02118 1.00000
Co8 Co 0.68957 0.66839 0.48354 1.00000
Co9 Co 0.79397 0.81516 0.48354 1.00000
Co10 Co 0.79397 0.31043 0.97882 1.00000
Co11 Co 0.56516 0.04397 0.98354 1.00000
Co12 Co 0.56516 0.58161 0.52118 1.00000
Co13 Co 0.33161 0.81516 0.02118 1.00000
Co14 Co 0.33161 0.31043 0.51646 1.00000
Co15 Co 0.06043 0.04397 0.47882 1.00000
Co16 Co 0.06043 0.58161 0.01646 1.00000
Co17 Co 0.22223 0.99987 0.22236 1.00000
Co18 Co 0.74987 0.47223 0.72236 1.00000
Co19 Co 0.74987 0.02751 0.27764 1.00000
Co20 Co 0.77751 0.99987 0.77764 1.00000
Co21 Co 0.52777 0.25013 0.27764 1.00000
Co22 Co 0.00013 0.77777 0.77764 1.00000
Co23 Co 0.00013 0.22249 0.22236 1.00000
Co24 Co 0.97249 0.25013 0.72236 1.00000
Co25 Co 0.88346 0.73984 0.14362 1.00000
Co26 Co 0.48984 0.13346 0.64362 1.00000
Co27 Co 0.48984 0.84622 0.35638 1.00000
Co28 Co 0.59622 0.73984 0.85638 1.00000
Co29 Co 0.86654 0.51016 0.35638 1.00000
Co30 Co 0.26016 0.11654 0.85638 1.00000
Co31 Co 0.26016 0.40378 0.14362 1.00000
Co32 Co 0.15378 0.51016 0.64362 1.00000
Co33 Co 0.54197 0.88975 0.65222 1.00000
Co34 Co 0.63975 0.79197 0.15222 1.00000
Co35 Co 0.63975 0.48753 0.84778 1.00000
Co36 Co 0.23753 0.88975 0.34778 1.00000
Co37 Co 0.20803 0.36025 0.84778 1.00000
Co38 Co 0.11025 0.45803 0.34778 1.00000
Co39 Co 0.11025 0.76247 0.65222 1.00000
Co40 Co 0.51247 0.36025 0.15222 1.00000
Co41 Co 0.87500 0.62500 0.25000 1.00000
Co42 Co 0.37500 0.12500 0.75000 1.00000
Co43 Co 0.37500 0.62500 0.25000 1.00000
Co44 Co 0.37500 0.62500 0.75000 1.00000
