Ca5Pb3
传统材料 TRAMP-ID: mp-574272 · 空间群: P6_3mc (#186)
基础信息
化学式
Ca5Pb3
MP-ID
mp-574272
元素数
2
位点数
48
密度
5.0537
g/cm³
体积
1,620.54
ų
晶胞参数 a
16.4444
Å
晶胞参数 b
16.4444
Å
晶胞参数 c
6.9198
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3mc
点群
6mm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-0.50458
eV/atom
能量/原子
-3.15033
eV/atom
凸包距离
0.0388
eV/atom
未修正能量
-3.1503
eV/atom
体积/原子
33.76
ų
c/a 比
0.4208
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
1.1067
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000680
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
Ca · 0.625
元素家族
N/A
溶质分数
0.375
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.653
家族
Binary Alloy
基质元素
Ca · 0.625
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-574272
参考引用
The crystal structure and related material properties of Ca5Pb3 were obtained from the Materials Project database (MP-ID: mp-574272, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Ca5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.44440210
_cell_length_b 16.44440210
_cell_length_c 6.91977800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000041
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5Pb3
_chemical_formula_sum 'Ca30 Pb18'
_cell_volume 1620.53705859
_cell_formula_units_Z 6
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
Ca Ca0 1 0.48844900 0.24422500 0.25685100 1.0
Ca Ca1 1 0.08935900 0.91064100 0.25586200 1.0
Ca Ca2 1 0.00230300 0.66737100 0.00932700 1.0
Ca Ca3 1 0.84594700 0.42297300 0.76560100 1.0
Ca Ca4 1 0.24422500 0.75577500 0.75685100 1.0
Ca Ca5 1 0.42297300 0.57702700 0.26560100 1.0
Ca Ca6 1 0.57702700 0.15405300 0.76560100 1.0
Ca Ca7 1 0.66737100 0.66506800 0.50932700 1.0
Ca Ca8 1 0.75577500 0.51155100 0.25685100 1.0
Ca Ca9 1 0.08935900 0.17871800 0.25586200 1.0
Ca Ca10 1 0.24422500 0.48844900 0.75685100 1.0
Ca Ca11 1 0.57702700 0.42297300 0.76560100 1.0
Ca Ca12 1 0.33493200 0.33262900 0.50932700 1.0
Ca Ca13 1 0.00230300 0.33493200 0.00932700 1.0
Ca Ca14 1 0.66506800 0.99769700 0.00932700 1.0
Ca Ca15 1 0.99769700 0.66506800 0.50932700 1.0
Ca Ca16 1 0.42297300 0.84594700 0.26560100 1.0
Ca Ca17 1 0.33262900 0.33493200 0.00932700 1.0
Ca Ca18 1 0.15405300 0.57702700 0.26560100 1.0
Ca Ca19 1 0.82128200 0.91064100 0.25586200 1.0
Ca Ca20 1 0.99769700 0.33262900 0.50932700 1.0
Ca Ca21 1 0.33262900 0.99769700 0.00932700 1.0
Ca Ca22 1 0.91064100 0.08935900 0.75586200 1.0
Ca Ca23 1 0.75577500 0.24422500 0.25685100 1.0
Ca Ca24 1 0.66737100 0.00230300 0.50932700 1.0
Ca Ca25 1 0.91064100 0.82128200 0.75586200 1.0
Ca Ca26 1 0.66506800 0.66737100 0.00932700 1.0
Ca Ca27 1 0.51155100 0.75577500 0.75685100 1.0
Ca Ca28 1 0.17871800 0.08935900 0.75586200 1.0
Ca Ca29 1 0.33493200 0.00230300 0.50932700 1.0
Pb Pb30 1 0.92316400 0.46158200 0.26198300 1.0
Pb Pb31 1 0.12888300 0.87111700 0.74599500 1.0
Pb Pb32 1 0.87111700 0.74223300 0.24599500 1.0
Pb Pb33 1 0.87111700 0.12888300 0.24599500 1.0
Pb Pb34 1 0.20430500 0.40860900 0.26905300 1.0
Pb Pb35 1 0.74223300 0.87111700 0.74599500 1.0
Pb Pb36 1 0.12888300 0.25776700 0.74599500 1.0
Pb Pb37 1 0.20430500 0.79569500 0.26905300 1.0
Pb Pb38 1 0.53841800 0.46158200 0.26198300 1.0
Pb Pb39 1 0.79569500 0.20430500 0.76905300 1.0
Pb Pb40 1 0.07683600 0.53841800 0.76198300 1.0
Pb Pb41 1 0.25776700 0.12888300 0.24599500 1.0
Pb Pb42 1 0.59139100 0.79569500 0.26905300 1.0
Pb Pb43 1 0.79569500 0.59139100 0.76905300 1.0
Pb Pb44 1 0.40860900 0.20430500 0.76905300 1.0
Pb Pb45 1 0.46158200 0.53841800 0.76198300 1.0
Pb Pb46 1 0.53841800 0.07683600 0.26198300 1.0
Pb Pb47 1 0.46158200 0.92316400 0.76198300 1.0