Dy3Cu20Sb11
Alexandria ALEXAlex-ID: agm006232108 · 空间群: F-43m (#216)
基础信息
化学式
Dy3Cu20Sb11
Alex-ID
agm006232108
元素数
3
位点数
68
空间群
F-43m (#216)
晶系
cubic
体积
1,217.13
ų
晶胞参数 a
11.9844
Å
晶胞参数 b
11.9844
Å
晶胞参数 c
11.9844
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
Dy3Cu20Sb11
Dy
6.00 · 8.8%
Cu
40.00 · 58.8%
Sb
22.00 · 32.4%
能量与稳定性
凸包上方能量
0.0718
eV/atom
形成能
-0.1386
eV/atom
校正后总能量
-294.1362
eV
原始总能量
-294.1362
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
8.0069
总磁矩
0.0000
μB
其他信息
原型 ID
A3B11C20_1_spg216
分解产物
DyCuSb2 Sb Cu
计算时间
2023-11-03 20:30:51
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: agm006232108).
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 agm006232108
data_agm006232108
_cell_length_a 11.98442
_cell_length_b 11.98442
_cell_length_c 11.98442
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1217.12676
_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 0.49111 0.00889 0.00889 1.00000
Dy2 Dy 0.00889 0.49111 0.49111 1.00000
Dy3 Dy 0.00889 0.49111 0.00889 1.00000
Dy4 Dy 0.49111 0.00889 0.49111 1.00000
Dy5 Dy 0.00889 0.00889 0.49111 1.00000
Dy6 Dy 0.49111 0.49111 0.00889 1.00000
Cu1 Cu 0.25064 0.25064 0.86728 1.00000
Cu2 Cu 0.25064 0.25064 0.63145 1.00000
Cu3 Cu 0.86728 0.63145 0.25064 1.00000
Cu4 Cu 0.86728 0.25064 0.25064 1.00000
Cu5 Cu 0.63145 0.86728 0.25064 1.00000
Cu6 Cu 0.63145 0.25064 0.25064 1.00000
Cu7 Cu 0.25064 0.86728 0.63145 1.00000
Cu8 Cu 0.25064 0.63145 0.86728 1.00000
Cu9 Cu 0.25064 0.86728 0.25064 1.00000
Cu10 Cu 0.63145 0.25064 0.86728 1.00000
Cu11 Cu 0.86728 0.25064 0.63145 1.00000
Cu12 Cu 0.25064 0.63145 0.25064 1.00000
Cu13 Cu 0.69883 0.69883 0.69883 1.00000
Cu14 Cu 0.69883 0.69883 0.90352 1.00000
Cu15 Cu 0.69883 0.90352 0.69883 1.00000
Cu16 Cu 0.90352 0.69883 0.69883 1.00000
Cu17 Cu 0.50243 0.50243 0.72578 1.00000
Cu18 Cu 0.50243 0.50243 0.26937 1.00000
Cu19 Cu 0.72578 0.26937 0.50243 1.00000
Cu20 Cu 0.72578 0.50243 0.50243 1.00000
Cu21 Cu 0.26937 0.72578 0.50243 1.00000
Cu22 Cu 0.26937 0.50243 0.50243 1.00000
Cu23 Cu 0.50243 0.72578 0.26937 1.00000
Cu24 Cu 0.50243 0.26937 0.72578 1.00000
Cu25 Cu 0.50243 0.72578 0.50243 1.00000
Cu26 Cu 0.26937 0.50243 0.72578 1.00000
Cu27 Cu 0.72578 0.50243 0.26937 1.00000
Cu28 Cu 0.50243 0.26937 0.50243 1.00000
Cu29 Cu 0.99588 0.99588 0.23421 1.00000
Cu30 Cu 0.99588 0.99588 0.77403 1.00000
Cu31 Cu 0.23421 0.77403 0.99588 1.00000
Cu32 Cu 0.23421 0.99588 0.99588 1.00000
Cu33 Cu 0.77403 0.23421 0.99588 1.00000
Cu34 Cu 0.77403 0.99588 0.99588 1.00000
Cu35 Cu 0.99588 0.23421 0.77403 1.00000
Cu36 Cu 0.99588 0.77403 0.23421 1.00000
Cu37 Cu 0.99588 0.23421 0.99588 1.00000
Cu38 Cu 0.77403 0.99588 0.23421 1.00000
Cu39 Cu 0.23421 0.99588 0.77403 1.00000
Cu40 Cu 0.99588 0.77403 0.99588 1.00000
Sb1 Sb 0.74976 0.74976 0.43720 1.00000
Sb2 Sb 0.74976 0.74976 0.06328 1.00000
Sb3 Sb 0.43720 0.06328 0.74976 1.00000
Sb4 Sb 0.43720 0.74976 0.74976 1.00000
Sb5 Sb 0.06328 0.43720 0.74976 1.00000
Sb6 Sb 0.06328 0.74976 0.74976 1.00000
Sb7 Sb 0.74976 0.43720 0.06328 1.00000
Sb8 Sb 0.74976 0.06328 0.43720 1.00000
Sb9 Sb 0.74976 0.43720 0.74976 1.00000
Sb10 Sb 0.06328 0.74976 0.43720 1.00000
Sb11 Sb 0.43720 0.74976 0.06328 1.00000
Sb12 Sb 0.74976 0.06328 0.74976 1.00000
Sb13 Sb 0.14729 0.14729 0.14729 1.00000
Sb14 Sb 0.14729 0.14729 0.55814 1.00000
Sb15 Sb 0.14729 0.55814 0.14729 1.00000
Sb16 Sb 0.55814 0.14729 0.14729 1.00000
Sb17 Sb 0.00000 0.00000 0.00000 1.00000
Sb18 Sb 0.35147 0.35147 0.35147 1.00000
Sb19 Sb 0.35147 0.35147 0.94558 1.00000
Sb20 Sb 0.35147 0.94558 0.35147 1.00000
Sb21 Sb 0.94558 0.35147 0.35147 1.00000
Sb22 Sb 0.50000 0.50000 0.50000 1.00000
