NaPb
传统材料 TRAMP-ID: mp-30792 · 空间群: I4_1/acd (#142)
基础信息
化学式
NaPb
MP-ID
mp-30792
元素数
2
位点数
32
密度
6.1368
g/cm³
体积
996.58
ų
晶胞参数 a
10.5731
Å
晶胞参数 b
10.5732
Å
晶胞参数 c
11.6347
Å
α 角
117.02
°
β 角
117.02
°
γ 角
90.00
°
空间群
I4_1/acd
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
堆积分数
-
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 |
|---|---|---|---|
| 15.47 | 5.7285 | 100.0 | (1,1,0) |
| 15.47 | 5.7285 | 33.3 | (1,1,-2) |
| 16.77 | 5.2866 | 11.1 | (0,2,-1) |
| 16.77 | 5.2866 | 11.1 | (2,0,-1) |
| 19.42 | 4.5705 | 4.1 | (2,1,-1) |
| 19.42 | 4.5705 | 4.1 | (1,-2,1) |
| 19.52 | 4.5471 | 23.4 | (2,0,0) |
| 24.05 | 3.7002 | 48.0 | (2,1,0) |
| 28.51 | 3.1306 | 3.7 | (3,1,-1) |
| 28.51 | 3.1306 | 6.2 | (3,-1,-2) |
| 30.90 | 2.8936 | 56.5 | (3,2,-2) |
| 31.42 | 2.8470 | 50.5 | (2,1,1) |
| 32.42 | 2.7614 | 16.4 | (1,1,2) |
| 32.42 | 2.7614 | 16.4 | (1,-1,3) |
| 33.50 | 2.6747 | 50.6 | (3,1,0) |
| 33.91 | 2.6433 | 27.2 | (4,0,-2) |
| 34.09 | 2.6298 | 43.5 | (3,2,-1) |
| 34.63 | 2.5904 | 9.3 | (2,0,2) |
| 35.36 | 2.5382 | 6.7 | (4,1,-2) |
| 35.42 | 2.5342 | 3.4 | (0,4,-1) |
| 35.42 | 2.5342 | 10.2 | (4,0,-3) |
| 37.47 | 2.4001 | 1.4 | (3,3,-2) |
| 37.47 | 2.4001 | 1.4 | (3,-3,1) |
| 38.06 | 2.3642 | 7.2 | (4,2,-3) |
能量属性
形成能/原子
-0.26995
eV/atom
能量/原子
-30.19461
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-30.1946
eV/atom
体积/原子
31.14
ų
c/a 比
1.1004
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
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
Na · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.624
家族
Binary Alloy
基质元素
Na · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-30792
参考引用
The crystal structure and related material properties of NaPb were obtained from the Materials Project database (MP-ID: mp-30792, 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_NaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57314430
_cell_length_b 10.57314502
_cell_length_c 11.63471663
_cell_angle_alpha 117.02498559
_cell_angle_beta 117.02499021
_cell_angle_gamma 89.99999992
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPb
_chemical_formula_sum 'Na16 Pb16'
_cell_volume 996.58092111
_cell_formula_units_Z 16
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
Na Na0 1 0.25000000 0.36756043 0.00000000 1.0
Na Na1 1 0.13243957 0.25000000 0.50000000 1.0
Na Na2 1 0.36756043 0.75000000 0.50000000 1.0
Na Na3 1 0.75000000 0.13243957 -0.00000000 1.0
Na Na4 1 0.75000000 0.63243957 -0.00000000 1.0
Na Na5 1 0.86756043 0.75000000 0.50000000 1.0
Na Na6 1 0.63243957 0.25000000 0.50000000 1.0
Na Na7 1 0.25000000 0.86756043 0.00000000 1.0
Na Na8 1 0.75115967 0.00115967 0.25000000 1.0
Na Na9 1 0.74884033 0.75115967 0.75000000 1.0
Na Na10 1 0.00115967 0.49884033 0.75000000 1.0
Na Na11 1 0.49884033 0.74884033 0.25000000 1.0
Na Na12 1 0.24884033 0.99884033 0.75000000 1.0
Na Na13 1 0.25115967 0.24884033 0.25000000 1.0
Na Na14 1 0.99884033 0.50115967 0.25000000 1.0
Na Na15 1 0.50115967 0.25115967 0.75000000 1.0
Pb Pb16 1 0.00828495 0.05750427 0.87631590 1.0
Pb Pb17 1 0.31881063 0.00828495 0.37631590 1.0
Pb Pb18 1 0.05750427 0.86803195 0.37631590 1.0
Pb Pb19 1 0.63196805 0.44249573 0.12368410 1.0
Pb Pb20 1 0.49171505 0.18118937 0.12368410 1.0
Pb Pb21 1 0.18118937 0.63196805 0.62368410 1.0
Pb Pb22 1 0.44249573 0.49171505 0.62368410 1.0
Pb Pb23 1 0.86803195 0.31881063 0.87631590 1.0
Pb Pb24 1 0.99171505 0.94249573 0.12368410 1.0
Pb Pb25 1 0.68118937 0.99171505 0.62368410 1.0
Pb Pb26 1 0.94249573 0.13196805 0.62368410 1.0
Pb Pb27 1 0.36803195 0.55750427 0.87631590 1.0
Pb Pb28 1 0.50828495 0.81881063 0.87631590 1.0
Pb Pb29 1 0.81881063 0.36803195 0.37631590 1.0
Pb Pb30 1 0.55750427 0.50828495 0.37631590 1.0
Pb Pb31 1 0.13196805 0.68118937 0.12368410 1.0
