Zn61Pd8
传统材料 TRAMP-ID: mp-1208176 · 空间群: Cmce (#64)
基础信息
化学式
Zn61Pd8
MP-ID
mp-1208176
元素数
2
位点数
138
密度
7.7279
g/cm³
体积
2,080.57
ų
晶胞参数 a
7.7993
Å
晶胞参数 b
7.7993
Å
晶胞参数 c
36.0588
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.46
°
空间群
Cmce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.18225
eV/atom
能量/原子
-1.89650
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-1.8965
eV/atom
体积/原子
15.08
ų
c/a 比
4.6233
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0023
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Zn · 0.884
元素家族
N/A
溶质分数
0.116
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.859
家族
Zn-based Alloy
基质元素
Zn · 0.884
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1208176
参考引用
The crystal structure and related material properties of Zn61Pd8 were obtained from the Materials Project database (MP-ID: mp-1208176, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
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
# generated using pymatgen
data_Zn61Pd8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79930752
_cell_length_b 7.79930752
_cell_length_c 36.05874550
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.45948234
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn61Pd8
_chemical_formula_sum 'Zn122 Pd16'
_cell_volume 2080.56805679
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 0.32435905 0.09381602 0.34423510 1.0
Zn Zn1 1 0.67564095 0.90618398 0.65576490 1.0
Zn Zn2 1 0.17564095 0.40618398 0.84423510 1.0
Zn Zn3 1 0.59381602 0.82435905 0.15576490 1.0
Zn Zn4 1 0.82435905 0.59381602 0.15576490 1.0
Zn Zn5 1 0.40618398 0.17564095 0.84423510 1.0
Zn Zn6 1 0.90618398 0.67564095 0.65576490 1.0
Zn Zn7 1 0.09381602 0.32435905 0.34423510 1.0
Zn Zn8 1 0.41962540 0.77912592 0.08767978 1.0
Zn Zn9 1 0.58037460 0.22087408 0.91232022 1.0
Zn Zn10 1 0.08037460 0.72087408 0.58767978 1.0
Zn Zn11 1 0.27912592 0.91962540 0.41232022 1.0
Zn Zn12 1 0.91962540 0.27912592 0.41232022 1.0
Zn Zn13 1 0.72087408 0.08037460 0.58767978 1.0
Zn Zn14 1 0.22087408 0.58037460 0.91232022 1.0
Zn Zn15 1 0.77912592 0.41962540 0.08767978 1.0
Zn Zn16 1 0.04627087 0.04627087 0.46402676 1.0
Zn Zn17 1 0.95372913 0.95372913 0.53597324 1.0
Zn Zn18 1 0.45372913 0.45372913 0.96402676 1.0
Zn Zn19 1 0.54627087 0.54627087 0.03597324 1.0
Zn Zn20 1 0.27395428 0.91491493 0.03424771 1.0
Zn Zn21 1 0.72604572 0.08508507 0.96575229 1.0
Zn Zn22 1 0.22604572 0.58508507 0.53424771 1.0
Zn Zn23 1 0.41491493 0.77395428 0.46575229 1.0
Zn Zn24 1 0.77395428 0.41491493 0.46575229 1.0
Zn Zn25 1 0.58508507 0.22604572 0.53424771 1.0
Zn Zn26 1 0.08508507 0.72604572 0.96575229 1.0
Zn Zn27 1 0.91491493 0.27395428 0.03424771 1.0
Zn Zn28 1 0.40579757 0.15421320 0.22020456 1.0
Zn Zn29 1 0.59420243 0.84578680 0.77979544 1.0
Zn Zn30 1 0.09420243 0.34578680 0.72020456 1.0
Zn Zn31 1 0.65421320 0.90579757 0.27979544 1.0
Zn Zn32 1 0.90579757 0.65421320 0.27979544 1.0
Zn Zn33 1 0.34578680 0.09420243 0.72020456 1.0
Zn Zn34 1 0.84578680 0.59420243 0.77979544 1.0
Zn Zn35 1 0.15421320 0.40579757 0.22020456 1.0
Zn Zn36 1 0.57436194 0.21055907 0.02596561 1.0
Zn Zn37 1 0.42563806 0.78944093 0.97403439 1.0
Zn Zn38 1 0.92563806 0.28944093 0.52596561 1.0
Zn Zn39 1 0.71055907 0.07436194 0.47403439 1.0
Zn Zn40 1 0.07436194 0.71055907 0.47403439 1.0
Zn Zn41 1 0.28944093 0.92563806 0.52596561 1.0
Zn Zn42 1 0.78944093 0.42563806 0.97403439 1.0
Zn Zn43 1 0.21055907 0.57436194 0.02596561 1.0
Zn Zn44 1 0.03490125 0.03490125 0.07973515 1.0
Zn Zn45 1 0.96509875 0.96509875 0.92026485 1.0
Zn Zn46 1 0.46509875 0.46509875 0.57973515 1.0
Zn Zn47 1 0.53490125 0.53490125 0.42026485 1.0
Zn Zn48 1 0.72309921 0.08186071 0.10101138 1.0
Zn Zn49 1 0.27690079 0.91813929 0.89898862 1.0
Zn Zn50 1 0.77690079 0.41813929 0.60101138 1.0
Zn Zn51 1 0.58186071 0.22309921 0.39898862 1.0
Zn Zn52 1 0.22309921 0.58186071 0.39898862 1.0
Zn Zn53 1 0.41813929 0.77690079 0.60101138 1.0
Zn Zn54 1 0.91813929 0.27690079 0.89898862 1.0
Zn Zn55 1 0.08186071 0.72309921 0.10101138 1.0
Zn Zn56 1 0.66903728 0.90840198 0.03257192 1.0
Zn Zn57 1 0.33096272 0.09159802 0.96742808 1.0
Zn Zn58 1 0.83096272 0.59159802 0.53257192 1.0
Zn Zn59 1 0.40840198 0.16903728 0.46742808 1.0
Zn Zn60 1 0.16903728 0.40840198 0.46742808 1.0
Zn Zn61 1 0.59159802 0.83096272 0.53257192 1.0
Zn Zn62 1 0.09159802 0.33096272 0.96742808 1.0
Zn Zn63 1 0.90840198 0.66903728 0.03257192 1.0
Zn Zn64 1 0.39095832 0.13271768 0.09310282 1.0
Zn Zn65 1 0.60904168 0.86728232 0.90689718 1.0
Zn Zn66 1 0.10904168 0.36728232 0.59310282 1.0
Zn Zn67 1 0.63271768 0.89095832 0.40689718 1.0
Zn Zn68 1 0.89095832 0.63271768 0.40689718 1.0
Zn Zn69 1 0.36728232 0.10904168 0.59310282 1.0
Zn Zn70 1 0.86728232 0.60904168 0.90689718 1.0
Zn Zn71 1 0.13271768 0.39095832 0.09310282 1.0
Zn Zn72 1 0.29735189 0.93006698 0.15823863 1.0
Zn Zn73 1 0.70264811 0.06993302 0.84176137 1.0
Zn Zn74 1 0.20264811 0.56993302 0.65823863 1.0
Zn Zn75 1 0.43006698 0.79735189 0.34176137 1.0
Zn Zn76 1 0.79735189 0.43006698 0.34176137 1.0
Zn Zn77 1 0.56993302 0.20264811 0.65823863 1.0
Zn Zn78 1 0.06993302 0.70264811 0.84176137 1.0
Zn Zn79 1 0.93006698 0.29735189 0.15823863 1.0
Zn Zn80 1 0.57953833 0.21983829 0.28833853 1.0
Zn Zn81 1 0.42046167 0.78016171 0.71166147 1.0
Zn Zn82 1 0.92046167 0.28016171 0.78833853 1.0
Zn Zn83 1 0.71983829 0.07953833 0.21166147 1.0
Zn Zn84 1 0.07953833 0.71983829 0.21166147 1.0
Zn Zn85 1 0.28016171 0.92046167 0.78833853 1.0
Zn Zn86 1 0.78016171 0.42046167 0.71166147 1.0
Zn Zn87 1 0.21983829 0.57953833 0.28833853 1.0
Zn Zn88 1 0.48133639 0.48133639 0.11380082 1.0
Zn Zn89 1 0.51866361 0.51866361 0.88619918 1.0
Zn Zn90 1 0.01866361 0.01866361 0.61380082 1.0
Zn Zn91 1 0.98133639 0.98133639 0.38619918 1.0
Zn Zn92 1 0.45672420 0.45672420 0.34544198 1.0
Zn Zn93 1 0.54327580 0.54327580 0.65455802 1.0
Zn Zn94 1 0.04327580 0.04327580 0.84544198 1.0
Zn Zn95 1 0.95672420 0.95672420 0.15455802 1.0
Zn Zn96 1 0.27840699 0.91864289 0.27664588 1.0
Zn Zn97 1 0.72159301 0.08135711 0.72335412 1.0
Zn Zn98 1 0.22159301 0.58135711 0.77664588 1.0
Zn Zn99 1 0.41864289 0.77840699 0.22335412 1.0
Zn Zn100 1 0.77840699 0.41864289 0.22335412 1.0
Zn Zn101 1 0.58135711 0.22159301 0.77664588 1.0
Zn Zn102 1 0.08135711 0.72159301 0.72335412 1.0
Zn Zn103 1 0.91864289 0.27840699 0.27664588 1.0
Zn Zn104 1 0.58870125 0.23057258 0.15520304 1.0
Zn Zn105 1 0.41129875 0.76942742 0.84479696 1.0
Zn Zn106 1 0.91129875 0.26942742 0.65520304 1.0
Zn Zn107 1 0.73057258 0.08870125 0.34479696 1.0
Zn Zn108 1 0.08870125 0.73057258 0.34479696 1.0
Zn Zn109 1 0.26942742 0.91129875 0.65520304 1.0
Zn Zn110 1 0.76942742 0.41129875 0.84479696 1.0
Zn Zn111 1 0.23057258 0.58870125 0.15520304 1.0
Zn Zn112 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn113 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn114 1 0.04584314 0.04584314 0.22715317 1.0
Zn Zn115 1 0.95415686 0.95415686 0.77284683 1.0
Zn Zn116 1 0.45415686 0.45415686 0.72715317 1.0
Zn Zn117 1 0.54584314 0.54584314 0.27284683 1.0
Zn Zn118 1 0.49303394 0.49303394 0.19313433 1.0
Zn Zn119 1 0.50696606 0.50696606 0.80686567 1.0
Zn Zn120 1 0.00696606 0.00696606 0.69313433 1.0
Zn Zn121 1 0.99303394 0.99303394 0.30686567 1.0
Pd Pd122 1 0.24592149 0.24592149 0.15618710 1.0
Pd Pd123 1 0.75407851 0.75407851 0.84381290 1.0
Pd Pd124 1 0.25407851 0.25407851 0.65618710 1.0
Pd Pd125 1 0.74592149 0.74592149 0.34381290 1.0
Pd Pd126 1 0.25765524 0.25765524 0.28074150 1.0
Pd Pd127 1 0.74234476 0.74234476 0.71925850 1.0
Pd Pd128 1 0.24234476 0.24234476 0.78074150 1.0
Pd Pd129 1 0.75765524 0.75765524 0.21925850 1.0
Pd Pd130 1 0.25675588 0.25675588 0.03159337 1.0
Pd Pd131 1 0.74324412 0.74324412 0.96840663 1.0
Pd Pd132 1 0.24324412 0.24324412 0.53159337 1.0
Pd Pd133 1 0.75675588 0.75675588 0.46840663 1.0
Pd Pd134 1 0.25380611 0.25380611 0.40643675 1.0
Pd Pd135 1 0.74619389 0.74619389 0.59356325 1.0
Pd Pd136 1 0.24619389 0.24619389 0.90643675 1.0
Pd Pd137 1 0.75380611 0.75380611 0.09356325 1.0