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
°
空间群
Pm-3n
点群
m-3m
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.18 | 12.3076 | 26.3 | (1,1,0) |
| 10.16 | 8.7028 | 7.4 | (2,0,0) |
| 11.37 | 7.7840 | 14.4 | (2,1,0) |
| 12.46 | 7.1058 | 32.6 | (2,1,1) |
| 14.39 | 6.1538 | 16.9 | (2,2,0) |
| 16.10 | 5.5041 | 19.5 | (3,1,0) |
| 17.65 | 5.0246 | 5.4 | (2,2,2) |
| 18.38 | 4.8275 | 41.6 | (3,2,0) |
| 19.08 | 4.6519 | 56.3 | (3,2,1) |
| 20.41 | 4.3514 | 20.0 | (4,0,0) |
| 21.04 | 4.2215 | 9.8 | (4,1,0) |
| 21.66 | 4.1026 | 5.9 | (3,3,0) |
| 23.42 | 3.7982 | 8.4 | (4,2,1) |
| 25.06 | 3.5529 | 3.9 | (4,2,2) |
| 26.10 | 3.4135 | 1.9 | (4,3,1) |
| 27.60 | 3.2321 | 2.4 | (4,3,2) |
| 29.93 | 2.9850 | 100.0 | (4,3,3) |
| 30.38 | 2.9421 | 12.6 | (5,3,1) |
| 30.82 | 2.9009 | 64.3 | (4,4,2) |
| 31.69 | 2.8236 | 62.3 | (6,1,1) |
| 32.54 | 2.7521 | 1.4 | (6,2,0) |
| 32.95 | 2.7183 | 17.3 | (4,4,3) |
| 33.36 | 2.6858 | 5.9 | (5,4,1) |
| 34.17 | 2.6240 | 8.6 | (6,2,2) |
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
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0008
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
Hg · 0.615
元素家族
N/A
溶质分数
0.385
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.564
家族
Hg-rich Multi-Component
基质元素
Hg · 0.615
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-684037
参考引用
The crystal structure and related material properties of K29NaHg48 were obtained from the Materials Project database (MP-ID: mp-684037, 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
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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 1.0
K K1 1 0.29549200 0.86758400 0.00000000 1.0
K K2 1 0.86758400 0.00000000 0.70450800 1.0
K K3 1 0.68742700 0.31257300 0.68742700 1.0
K K4 1 0.20450800 0.50000000 0.36758400 1.0
K K5 1 0.18742700 0.81257300 0.18742700 1.0
K K6 1 0.18742700 0.81257300 0.81257300 1.0
K K7 1 0.31257300 0.31257300 0.68742700 1.0
K K8 1 0.79549200 0.50000000 0.63241600 1.0
K K9 1 0.00000000 0.70450800 0.13241600 1.0
K K10 1 0.50000000 0.50000000 0.00000000 1.0
K K11 1 0.70450800 0.13241600 0.00000000 1.0
K K12 1 0.00000000 0.29549200 0.86758400 1.0
K K13 1 0.31257300 0.68742700 0.68742700 1.0
K K14 1 0.00000000 0.75000000 0.50000000 1.0
K K15 1 0.86758400 0.00000000 0.29549200 1.0
K K16 1 0.63241600 0.20450800 0.50000000 1.0
K K17 1 0.25000000 0.00000000 0.50000000 1.0
K K18 1 0.00000000 0.50000000 0.75000000 1.0
K K19 1 0.81257300 0.18742700 0.81257300 1.0
K K20 1 0.00000000 0.50000000 0.50000000 1.0
K K21 1 0.81257300 0.18742700 0.18742700 1.0
K K22 1 0.50000000 0.75000000 0.00000000 1.0
K K23 1 0.18742700 0.18742700 0.81257300 1.0
K K24 1 0.13241600 0.00000000 0.29549200 1.0
K K25 1 0.68742700 0.68742700 0.31257300 1.0
K K26 1 0.50000000 0.00000000 0.25000000 1.0
K K27 1 0.50000000 0.63241600 0.79549200 1.0
K K28 1 0.25000000 0.50000000 0.00000000 1.0
K K29 1 0.50000000 0.00000000 0.75000000 1.0
K K30 1 0.31257300 0.68742700 0.31257300 1.0
K K31 1 0.63241600 0.79549200 0.50000000 1.0
K K32 1 0.50000000 0.36758400 0.79549200 1.0
K K33 1 0.29549200 0.13241600 0.00000000 1.0
K K34 1 0.50000000 0.36758400 0.20450800 1.0
K K35 1 0.50000000 0.25000000 0.00000000 1.0
K K36 1 0.13241600 0.00000000 0.70450800 1.0
K K37 1 0.70450800 0.86758400 0.00000000 1.0
K K38 1 0.00000000 0.25000000 0.50000000 1.0
K K39 1 0.00000000 0.29549200 0.13241600 1.0
K K40 1 0.18742700 0.18742700 0.18742700 1.0
K K41 1 0.50000000 0.00000000 0.00000000 1.0
K K42 1 0.00000000 0.50000000 0.25000000 1.0
K K43 1 0.00000000 0.70450800 0.86758400 1.0
K K44 1 0.50000000 0.63241600 0.20450800 1.0
K K45 1 0.68742700 0.68742700 0.68742700 1.0
K K46 1 0.81257300 0.81257300 0.81257300 1.0
K K47 1 0.68742700 0.31257300 0.31257300 1.0
K K48 1 0.79549200 0.50000000 0.36758400 1.0
K K49 1 0.75000000 0.00000000 0.50000000 1.0
K K50 1 0.81257300 0.81257300 0.18742700 1.0
K K51 1 0.00000000 0.00000000 0.50000000 1.0
K K52 1 0.31257300 0.31257300 0.31257300 1.0
K K53 1 0.00000000 0.50000000 0.00000000 1.0
K K54 1 0.20450800 0.50000000 0.63241600 1.0
K K55 1 0.75000000 0.50000000 0.00000000 1.0
K K56 1 0.36758400 0.79549200 0.50000000 1.0
K K57 1 0.36758400 0.20450800 0.50000000 1.0
Na Na58 1 0.00000000 0.00000000 0.00000000 1.0
Na Na59 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg60 1 0.00000000 0.09162800 0.84196800 1.0
Hg Hg61 1 0.40366800 0.17277400 0.82854900 1.0
Hg Hg62 1 0.90366800 0.67145100 0.67277400 1.0
Hg Hg63 1 0.90366800 0.32854900 0.32722600 1.0
Hg Hg64 1 0.67277400 0.09633200 0.67145100 1.0
Hg Hg65 1 0.50000000 0.34196800 0.40837200 1.0
Hg Hg66 1 0.50000000 0.34196800 0.59162800 1.0
Hg Hg67 1 0.82722600 0.82854900 0.59633200 1.0
Hg Hg68 1 0.32722600 0.90366800 0.67145100 1.0
Hg Hg69 1 0.32854900 0.67277400 0.90366800 1.0
Hg Hg70 1 0.34196800 0.40837200 0.50000000 1.0
Hg Hg71 1 0.59633200 0.82722600 0.82854900 1.0
Hg Hg72 1 0.65803200 0.59162800 0.50000000 1.0
Hg Hg73 1 0.82854900 0.59633200 0.17277400 1.0
Hg Hg74 1 0.00000000 0.90837200 0.84196800 1.0
Hg Hg75 1 0.50000000 0.81504700 0.66433300 1.0
Hg Hg76 1 0.81504700 0.66433300 0.50000000 1.0
Hg Hg77 1 0.59633200 0.82722600 0.17145100 1.0
Hg Hg78 1 0.09633200 0.67145100 0.32722600 1.0
Hg Hg79 1 0.59633200 0.17277400 0.17145100 1.0
Hg Hg80 1 0.00000000 0.09162800 0.15803200 1.0
Hg Hg81 1 0.67145100 0.32722600 0.90366800 1.0
Hg Hg82 1 0.59633200 0.17277400 0.82854900 1.0
Hg Hg83 1 0.09633200 0.67145100 0.67277400 1.0
Hg Hg84 1 0.00000000 0.16433300 0.68495300 1.0
Hg Hg85 1 0.82854900 0.59633200 0.82722600 1.0
Hg Hg86 1 0.32722600 0.09633200 0.67145100 1.0
Hg Hg87 1 0.40837200 0.50000000 0.65803200 1.0
Hg Hg88 1 0.90366800 0.32854900 0.67277400 1.0
Hg Hg89 1 0.17145100 0.59633200 0.17277400 1.0
Hg Hg90 1 0.40366800 0.82722600 0.82854900 1.0
Hg Hg91 1 0.59162800 0.50000000 0.34196800 1.0
Hg Hg92 1 0.09633200 0.32854900 0.67277400 1.0
Hg Hg93 1 0.68495300 0.00000000 0.16433300 1.0
Hg Hg94 1 0.17277400 0.82854900 0.59633200 1.0
Hg Hg95 1 0.17145100 0.59633200 0.82722600 1.0
Hg Hg96 1 0.31504700 0.00000000 0.16433300 1.0
Hg Hg97 1 0.18495300 0.33566700 0.50000000 1.0
Hg Hg98 1 0.40366800 0.82722600 0.17145100 1.0
Hg Hg99 1 0.67145100 0.67277400 0.90366800 1.0
Hg Hg100 1 0.66433300 0.50000000 0.81504700 1.0
Hg Hg101 1 0.32854900 0.32722600 0.90366800 1.0
Hg Hg102 1 0.18495300 0.66433300 0.50000000 1.0
Hg Hg103 1 0.65803200 0.40837200 0.50000000 1.0
Hg Hg104 1 0.67145100 0.32722600 0.09633200 1.0
Hg Hg105 1 0.90366800 0.67145100 0.32722600 1.0
Hg Hg106 1 0.67145100 0.67277400 0.09633200 1.0
Hg Hg107 1 0.67277400 0.90366800 0.67145100 1.0
Hg Hg108 1 0.00000000 0.90837200 0.15803200 1.0
Hg Hg109 1 0.09162800 0.84196800 0.00000000 1.0
Hg Hg110 1 0.15803200 0.00000000 0.09162800 1.0
Hg Hg111 1 0.66433300 0.50000000 0.18495300 1.0
Hg Hg112 1 0.83566700 0.68495300 0.00000000 1.0
Hg Hg113 1 0.82854900 0.40366800 0.82722600 1.0
Hg Hg114 1 0.09162800 0.15803200 0.00000000 1.0
Hg Hg115 1 0.40837200 0.50000000 0.34196800 1.0
Hg Hg116 1 0.84196800 0.00000000 0.09162800 1.0
Hg Hg117 1 0.33566700 0.50000000 0.81504700 1.0
Hg Hg118 1 0.50000000 0.81504700 0.33566700 1.0
Hg Hg119 1 0.81504700 0.33566700 0.50000000 1.0
Hg Hg120 1 0.67277400 0.90366800 0.32854900 1.0
Hg Hg121 1 0.82722600 0.82854900 0.40366800 1.0
Hg Hg122 1 0.90837200 0.15803200 0.00000000 1.0
Hg Hg123 1 0.32854900 0.32722600 0.09633200 1.0
Hg Hg124 1 0.82722600 0.17145100 0.59633200 1.0
Hg Hg125 1 0.68495300 0.00000000 0.83566700 1.0
Hg Hg126 1 0.09633200 0.32854900 0.32722600 1.0
Hg Hg127 1 0.82722600 0.17145100 0.40366800 1.0
Hg Hg128 1 0.50000000 0.18495300 0.66433300 1.0
Hg Hg129 1 0.50000000 0.65803200 0.59162800 1.0
Hg Hg130 1 0.32722600 0.90366800 0.32854900 1.0
Hg Hg131 1 0.32854900 0.67277400 0.09633200 1.0
Hg Hg132 1 0.83566700 0.31504700 0.00000000 1.0
Hg Hg133 1 0.59162800 0.50000000 0.65803200 1.0
Hg Hg134 1 0.16433300 0.68495300 0.00000000 1.0
Hg Hg135 1 0.17145100 0.40366800 0.82722600 1.0
Hg Hg136 1 0.82854900 0.40366800 0.17277400 1.0
Hg Hg137 1 0.34196800 0.59162800 0.50000000 1.0
Hg Hg138 1 0.17277400 0.17145100 0.59633200 1.0
Hg Hg139 1 0.50000000 0.65803200 0.40837200 1.0
Hg Hg140 1 0.17277400 0.82854900 0.40366800 1.0
Hg Hg141 1 0.50000000 0.18495300 0.33566700 1.0
Hg Hg142 1 0.40366800 0.17277400 0.17145100 1.0
Hg Hg143 1 0.00000000 0.83566700 0.31504700 1.0
Hg Hg144 1 0.00000000 0.16433300 0.31504700 1.0
Hg Hg145 1 0.33566700 0.50000000 0.18495300 1.0
Hg Hg146 1 0.16433300 0.31504700 0.00000000 1.0
Hg Hg147 1 0.32722600 0.09633200 0.32854900 1.0
Hg Hg148 1 0.17277400 0.17145100 0.40366800 1.0
Hg Hg149 1 0.67277400 0.09633200 0.32854900 1.0
Hg Hg150 1 0.31504700 0.00000000 0.83566700 1.0
Hg Hg151 1 0.90837200 0.84196800 0.00000000 1.0
Hg Hg152 1 0.00000000 0.83566700 0.68495300 1.0
Hg Hg153 1 0.17145100 0.40366800 0.17277400 1.0
Hg Hg154 1 0.84196800 0.00000000 0.90837200 1.0
Hg Hg155 1 0.15803200 0.00000000 0.90837200 1.0
