Dy11Cu16
Alexandria ALEXAlex-ID: agm007752501 · 空间群: R-3 (#148)
基础信息
化学式
Dy11Cu16
Alex-ID
agm007752501
元素数
2
位点数
54
空间群
R-3 (#148)
晶系
trigonal
体积
1,001.53
ų
晶胞参数 a
10.2785
Å
晶胞参数 b
10.2785
Å
晶胞参数 c
10.2785
Å
α 角
75.89
°
β 角
75.89
°
γ 角
75.89
°
组成
元素组成（原子分数）
组成信息
化学式
Dy11Cu16
Dy
22.00 · 40.7%
Cu
32.00 · 59.3%
能量与稳定性
凸包上方能量
0.0768
eV/atom
形成能
-0.1559
eV/atom
校正后总能量
-242.8177
eV
原始总能量
-242.8177
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
42.0801
总磁矩
0.0000
μB
其他信息
原型 ID
A11B16_1_spg148
分解产物
DyCu2 DyCu
计算时间
2024-07-09 03:03:26.351570
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: agm007752501).
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 agm007752501
data_agm007752501
_cell_length_a 10.27854
_cell_length_b 10.27854
_cell_length_c 10.27854
_cell_angle_alpha 75.88717
_cell_angle_beta 75.88717
_cell_angle_gamma 75.88717
_cell_volume 1001.53269
_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
Dy1 Dy 0.41555 0.57687 0.11786 1.00000
Dy2 Dy 0.88214 0.58445 0.42313 1.00000
Dy3 Dy 0.57182 0.57182 0.57182 1.00000
Dy4 Dy 0.83853 0.08629 0.55420 1.00000
Dy5 Dy 0.42818 0.42818 0.42818 1.00000
Dy6 Dy 0.16147 0.91371 0.44580 1.00000
Dy7 Dy 0.91012 0.89463 0.29542 1.00000
Dy8 Dy 0.42313 0.88214 0.58445 1.00000
Dy9 Dy 0.55420 0.83853 0.08629 1.00000
Dy10 Dy 0.91371 0.44580 0.16147 1.00000
Dy11 Dy 0.81453 0.81453 0.81453 1.00000
Dy12 Dy 0.11786 0.41555 0.57687 1.00000
Dy13 Dy 0.08629 0.55420 0.83853 1.00000
Dy14 Dy 0.29542 0.91012 0.89463 1.00000
Dy15 Dy 0.58445 0.42313 0.88214 1.00000
Dy16 Dy 0.44580 0.16147 0.91371 1.00000
Dy17 Dy 0.57687 0.11786 0.41555 1.00000
Dy18 Dy 0.18547 0.18547 0.18547 1.00000
Dy19 Dy 0.70458 0.08988 0.10537 1.00000
Dy20 Dy 0.89463 0.29542 0.91012 1.00000
Dy21 Dy 0.08988 0.10537 0.70458 1.00000
Dy22 Dy 0.10537 0.70458 0.08988 1.00000
Cu1 Cu 0.25732 0.87384 0.17675 1.00000
Cu2 Cu 0.27820 0.42224 0.00657 1.00000
Cu3 Cu 0.17792 0.65632 0.36143 1.00000
Cu4 Cu 0.34368 0.63857 0.82208 1.00000
Cu5 Cu 0.27679 0.18546 0.43398 1.00000
Cu6 Cu 0.82325 0.74268 0.12616 1.00000
Cu7 Cu 0.18546 0.43398 0.27679 1.00000
Cu8 Cu 0.65632 0.36143 0.17792 1.00000
Cu9 Cu 0.64584 0.58840 0.26621 1.00000
Cu10 Cu 0.63857 0.82208 0.34368 1.00000
Cu11 Cu 0.26621 0.64584 0.58840 1.00000
Cu12 Cu 0.99343 0.72180 0.57776 1.00000
Cu13 Cu 0.87384 0.17675 0.25732 1.00000
Cu14 Cu 0.94337 0.94337 0.94337 1.00000
Cu15 Cu 0.42224 0.00657 0.27820 1.00000
Cu16 Cu 0.57776 0.99343 0.72180 1.00000
Cu17 Cu 0.72180 0.57776 0.99343 1.00000
Cu18 Cu 0.05663 0.05663 0.05663 1.00000
Cu19 Cu 0.00657 0.27820 0.42224 1.00000
Cu20 Cu 0.36143 0.17792 0.65632 1.00000
Cu21 Cu 0.43398 0.27679 0.18546 1.00000
Cu22 Cu 0.72321 0.81454 0.56602 1.00000
Cu23 Cu 0.82208 0.34368 0.63857 1.00000
Cu24 Cu 0.56602 0.72321 0.81454 1.00000
Cu25 Cu 0.58840 0.26621 0.64584 1.00000
Cu26 Cu 0.73379 0.35416 0.41160 1.00000
Cu27 Cu 0.81454 0.56602 0.72321 1.00000
Cu28 Cu 0.35416 0.41160 0.73379 1.00000
Cu29 Cu 0.17675 0.25732 0.87384 1.00000
Cu30 Cu 0.74268 0.12616 0.82325 1.00000
Cu31 Cu 0.41160 0.73379 0.35416 1.00000
Cu32 Cu 0.12616 0.82325 0.74268 1.00000
