DyAl7Au3
HEA 稳定MP-ID: mp-16623 · 空间群: R-3c (#167)
基础信息
化学式
DyAl7Au3
MP-ID
mp-16623
元素数
3
位点数
22
密度
8.0082
g/cm³
体积
390.77
ų
晶胞参数 a
8.3806
Å
晶胞参数 b
8.3806
Å
晶胞参数 c
8.3806
Å
α 角
57.34
°
β 角
57.34
°
γ 角
57.34
°
晶体系统
Trigonal
Bravais 格子
aP
点群
-3m
堆积分数
-
能量属性
形成能/原子
-0.50978
eV/atom
能量/原子
-4.20605
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-21.5613
eV/atom
体积/原子
17.76
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙 (eV)
0
直接带隙
No
CBM
N/A
磁性属性
磁性
No
总磁矩 (μB)
0.0000
磁有序
NM
磁性位点数
0
磁化强度/体积 (μB/ų)
0.00e+0
弹性数据不可用
引用与参考
CIF 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
# generated using pymatgen data_DyAl7Au3 _symmetry_space_group_name_H-M R-3c _cell_length_a 8.04200771 _cell_length_b 8.04200771 _cell_length_c 20.93057759 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 167 _chemical_formula_structural DyAl7Au3 _chemical_formula_sum 'Dy6 Al42 Au18' _cell_volume 1172.30553361 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z+1/2' 8 '-y, -x, z+1/2' 9 'x-y, -y, -z+1/2' 10 '-x+y, y, z+1/2' 11 '-x, -x+y, -z+1/2' 12 'x, x-y, z+1/2' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+5/6' 20 '-y+2/3, -x+1/3, z+5/6' 21 'x-y+2/3, -y+1/3, -z+5/6' 22 '-x+y+2/3, y+1/3, z+5/6' 23 '-x+2/3, -x+y+1/3, -z+5/6' 24 'x+2/3, x-y+1/3, z+5/6' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+1/6' 32 '-y+1/3, -x+2/3, z+1/6' 33 'x-y+1/3, -y+2/3, -z+1/6' 34 '-x+y+1/3, y+2/3, z+1/6' 35 '-x+1/3, -x+y+2/3, -z+1/6' 36 'x+1/3, x-y+2/3, z+1/6' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 6 0.00000000 0.00000000 0.00000000 1 Al Al1 36 0.01008087 0.20513472 0.63697963 1 Al Al2 6 0.00000000 0.00000000 0.25000000 1 Au Au3 18 0.00000000 0.32448806 0.75000000 1