K29NaHg48
HEAMP-ID: mp-684037 · 空间群: Pm-3n (#223)
基础信息
化学式
K29NaHg48
MP-ID
mp-684037
元素数
3
位点数
156
密度
6.7926
g/cm³
体积
5,273.14
ų
晶胞参数 a
17.4056
Å
晶胞参数 b
17.4056
Å
晶胞参数 c
17.4056
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
晶体系统
Cubic
Bravais 格子
cP
点群
m-3m
堆积分数
0.5236
能量属性
形成能/原子
-0.27122
eV/atom
能量/原子
-32.93466
eV/atom
凸包距离
0.0170
eV/atom
未修正能量
-0.8704
eV/atom
体积/原子
33.80
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)
0.0008
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen data_K29NaHg48 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.40562700 _cell_length_b 17.40562700 _cell_length_c 17.40562700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K29NaHg48 _chemical_formula_sum 'K58 Na2 Hg96' _cell_volume 5273.13654455 _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 K K0 1 0.50000000 0.00000000 0.50000000 1 K K1 1 0.29549200 0.86758400 0.00000000 1 K K2 1 0.86758400 0.00000000 0.70450800 1 K K3 1 0.68742700 0.31257300 0.68742700 1 K K4 1 0.20450800 0.50000000 0.36758400 1 K K5 1 0.18742700 0.81257300 0.18742700 1 K K6 1 0.18742700 0.81257300 0.81257300 1 K K7 1 0.31257300 0.31257300 0.68742700 1 K K8 1 0.79549200 0.50000000 0.63241600 1 K K9 1 0.00000000 0.70450800 0.13241600 1 K K10 1 0.50000000 0.50000000 0.00000000 1 K K11 1 0.70450800 0.13241600 0.00000000 1 K K12 1 0.00000000 0.29549200 0.86758400 1 K K13 1 0.31257300 0.68742700 0.68742700 1 K K14 1 0.00000000 0.75000000 0.50000000 1 K K15 1 0.86758400 0.00000000 0.29549200 1 K K16 1 0.63241600 0.20450800 0.50000000 1 K K17 1 0.25000000 0.00000000 0.50000000 1 K K18 1 0.00000000 0.50000000 0.75000000 1 K K19 1 0.81257300 0.18742700 0.81257300 1 K K20 1 0.00000000 0.50000000 0.50000000 1 K K21 1 0.81257300 0.18742700 0.18742700 1 K K22 1 0.50000000 0.75000000 0.00000000 1 K K23 1 0.18742700 0.18742700 0.81257300 1 K K24 1 0.13241600 0.00000000 0.29549200 1 K K25 1 0.68742700 0.68742700 0.31257300 1 K K26 1 0.50000000 0.00000000 0.25000000 1 K K27 1 0.50000000 0.63241600 0.79549200 1 K K28 1 0.25000000 0.50000000 0.00000000 1 K K29 1 0.50000000 0.00000000 0.75000000 1 K K30 1 0.31257300 0.68742700 0.31257300 1 K K31 1 0.63241600 0.79549200 0.50000000 1 K K32 1 0.50000000 0.36758400 0.79549200 1 K K33 1 0.29549200 0.13241600 0.00000000 1 K K34 1 0.50000000 0.36758400 0.20450800 1 K K35 1 0.50000000 0.25000000 0.00000000 1 K K36 1 0.13241600 0.00000000 0.70450800 1 K K37 1 0.70450800 0.86758400 0.00000000 1 K K38 1 0.00000000 0.25000000 0.50000000 1 K K39 1 0.00000000 0.29549200 0.13241600 1 K K40 1 0.18742700 0.18742700 0.18742700 1 K K41 1 0.50000000 0.00000000 0.00000000 1 K K42 1 0.00000000 0.50000000 0.25000000 1 K K43 1 0.00000000 0.70450800 0.86758400 1 K K44 1 0.50000000 0.63241600 0.20450800 1 K K45 1 0.68742700 0.68742700 0.68742700 1 K K46 1 0.81257300 0.81257300 0.81257300 1 K K47 1 0.68742700 0.31257300 0.31257300 1 K K48 1 0.79549200 0.50000000 0.36758400 1 K K49 1 0.75000000 0.00000000 0.50000000 1 K K50 1 0.81257300 0.81257300 0.18742700 1 K K51 1 0.00000000 0.00000000 0.50000000 1 K K52 1 0.31257300 0.31257300 0.31257300 1 K K53 1 0.00000000 0.50000000 0.00000000 1 K K54 1 0.20450800 0.50000000 0.63241600 1 K K55 1 0.75000000 0.50000000 0.00000000 1 K K56 1 0.36758400 0.79549200 0.50000000 1 K K57 1 0.36758400 0.20450800 0.50000000 1 Na Na58 1 0.00000000 0.00000000 0.00000000 1 Na Na59 1 0.50000000 0.50000000 0.50000000 1 Hg Hg60 1 0.00000000 0.09162800 0.84196800 1 Hg Hg61 1 0.40366800 0.17277400 0.82854900 1 Hg Hg62 1 0.90366800 0.67145100 0.67277400 1 Hg Hg63 1 0.90366800 0.32854900 0.32722600 1 Hg Hg64 1 0.67277400 0.09633200 0.67145100 1 Hg Hg65 1 0.50000000 0.34196800 0.40837200 1 Hg Hg66 1 0.50000000 0.34196800 0.59162800 1 Hg Hg67 1 0.82722600 0.82854900 0.59633200 1 Hg Hg68 1 0.32722600 0.90366800 0.67145100 1 Hg Hg69 1 0.32854900 0.67277400 0.90366800 1 Hg Hg70 1 0.34196800 0.40837200 0.50000000 1 Hg Hg71 1 0.59633200 0.82722600 0.82854900 1 Hg Hg72 1 0.65803200 0.59162800 0.50000000 1 Hg Hg73 1 0.82854900 0.59633200 0.17277400 1 Hg Hg74 1 0.00000000 0.90837200 0.84196800 1 Hg Hg75 1 0.50000000 0.81504700 0.66433300 1 Hg Hg76 1 0.81504700 0.66433300 0.50000000 1 Hg Hg77 1 0.59633200 0.82722600 0.17145100 1 Hg Hg78 1 0.09633200 0.67145100 0.32722600 1 Hg Hg79 1 0.59633200 0.17277400 0.17145100 1 Hg Hg80 1 0.00000000 0.09162800 0.15803200 1 Hg Hg81 1 0.67145100 0.32722600 0.90366800 1 Hg Hg82 1 0.59633200 0.17277400 0.82854900 1 Hg Hg83 1 0.09633200 0.67145100 0.67277400 1 Hg Hg84 1 0.00000000 0.16433300 0.68495300 1 Hg Hg85 1 0.82854900 0.59633200 0.82722600 1 Hg Hg86 1 0.32722600 0.09633200 0.67145100 1 Hg Hg87 1 0.40837200 0.50000000 0.65803200 1 Hg Hg88 1 0.90366800 0.32854900 0.67277400 1 Hg Hg89 1 0.17145100 0.59633200 0.17277400 1 Hg Hg90 1 0.40366800 0.82722600 0.82854900 1 Hg Hg91 1 0.59162800 0.50000000 0.34196800 1 Hg Hg92 1 0.09633200 0.32854900 0.67277400 1 Hg Hg93 1 0.68495300 0.00000000 0.16433300 1 Hg Hg94 1 0.17277400 0.82854900 0.59633200 1 Hg Hg95 1 0.17145100 0.59633200 0.82722600 1 Hg Hg96 1 0.31504700 0.00000000 0.16433300 1 Hg Hg97 1 0.18495300 0.33566700 0.50000000 1 Hg Hg98 1 0.40366800 0.82722600 0.17145100 1 Hg Hg99 1 0.67145100 0.67277400 0.90366800 1 Hg Hg100 1 0.66433300 0.50000000 0.81504700 1 Hg Hg101 1 0.32854900 0.32722600 0.90366800 1 Hg Hg102 1 0.18495300 0.66433300 0.50000000 1 Hg Hg103 1 0.65803200 0.40837200 0.50000000 1 Hg Hg104 1 0.67145100 0.32722600 0.09633200 1 Hg Hg105 1 0.90366800 0.67145100 0.32722600 1 Hg Hg106 1 0.67145100 0.67277400 0.09633200 1 Hg Hg107 1 0.67277400 0.90366800 0.67145100 1 Hg Hg108 1 0.00000000 0.90837200 0.15803200 1 Hg Hg109 1 0.09162800 0.84196800 0.00000000 1 Hg Hg110 1 0.15803200 0.00000000 0.09162800 1 Hg Hg111 1 0.66433300 0.50000000 0.18495300 1 Hg Hg112 1 0.83566700 0.68495300 0.00000000 1 Hg Hg113 1 0.82854900 0.40366800 0.82722600 1 Hg Hg114 1 0.09162800 0.15803200 0.00000000 1 Hg Hg115 1 0.40837200 0.50000000 0.34196800 1 Hg Hg116 1 0.84196800 0.00000000 0.09162800 1 Hg Hg117 1 0.33566700 0.50000000 0.81504700 1 Hg Hg118 1 0.50000000 0.81504700 0.33566700 1 Hg Hg119 1 0.81504700 0.33566700 0.50000000 1 Hg Hg120 1 0.67277400 0.90366800 0.32854900 1 Hg Hg121 1 0.82722600 0.82854900 0.40366800 1 Hg Hg122 1 0.90837200 0.15803200 0.00000000 1 Hg Hg123 1 0.32854900 0.32722600 0.09633200 1 Hg Hg124 1 0.82722600 0.17145100 0.59633200 1 Hg Hg125 1 0.68495300 0.00000000 0.83566700 1 Hg Hg126 1 0.09633200 0.32854900 0.32722600 1 Hg Hg127 1 0.82722600 0.17145100 0.40366800 1 Hg Hg128 1 0.50000000 0.18495300 0.66433300 1 Hg Hg129 1 0.50000000 0.65803200 0.59162800 1 Hg Hg130 1 0.32722600 0.90366800 0.32854900 1 Hg Hg131 1 0.32854900 0.67277400 0.09633200 1 Hg Hg132 1 0.83566700 0.31504700 0.00000000 1 Hg Hg133 1 0.59162800 0.50000000 0.65803200 1 Hg Hg134 1 0.16433300 0.68495300 0.00000000 1 Hg Hg135 1 0.17145100 0.40366800 0.82722600 1 Hg Hg136 1 0.82854900 0.40366800 0.17277400 1 Hg Hg137 1 0.34196800 0.59162800 0.50000000 1 Hg Hg138 1 0.17277400 0.17145100 0.59633200 1 Hg Hg139 1 0.50000000 0.65803200 0.40837200 1 Hg Hg140 1 0.17277400 0.82854900 0.40366800 1 Hg Hg141 1 0.50000000 0.18495300 0.33566700 1 Hg Hg142 1 0.40366800 0.17277400 0.17145100 1 Hg Hg143 1 0.00000000 0.83566700 0.31504700 1 Hg Hg144 1 0.00000000 0.16433300 0.31504700 1 Hg Hg145 1 0.33566700 0.50000000 0.18495300 1 Hg Hg146 1 0.16433300 0.31504700 0.00000000 1 Hg Hg147 1 0.32722600 0.09633200 0.32854900 1 Hg Hg148 1 0.17277400 0.17145100 0.40366800 1 Hg Hg149 1 0.67277400 0.09633200 0.32854900 1 Hg Hg150 1 0.31504700 0.00000000 0.83566700 1 Hg Hg151 1 0.90837200 0.84196800 0.00000000 1 Hg Hg152 1 0.00000000 0.83566700 0.68495300 1 Hg Hg153 1 0.17145100 0.40366800 0.17277400 1 Hg Hg154 1 0.84196800 0.00000000 0.90837200 1 Hg Hg155 1 0.15803200 0.00000000 0.90837200 1