Nd14Ag51
传统材料 TRAMP-ID: mp-1220721 · 空间群: P-6 (#174)
基础信息
化学式
Nd14Ag51
MP-ID
mp-1220721
元素数
2
位点数
65
密度
9.2400
g/cm³
体积
1,351.55
ų
晶胞参数 a
12.8377
Å
晶胞参数 b
12.8377
Å
晶胞参数 c
9.4695
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6
点群
-6
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 23.16 | 3.8409 | 1.0 | (3,-1,-2,1) |
| 28.40 | 3.1429 | 3.0 | (3,-1,-2,2) |
| 28.96 | 3.0835 | 2.4 | (4,-1,-3,0) |
| 28.96 | 3.0835 | 4.8 | (4,-3,-1,0) |
| 29.38 | 3.0396 | 2.1 | (4,-2,-2,1) |
| 29.38 | 3.0396 | 1.1 | (2,-4,2,1) |
| 30.64 | 2.9183 | 2.5 | (3,0,-3,2) |
| 31.59 | 2.8325 | 2.7 | (2,-1,-1,3) |
| 31.59 | 2.8325 | 1.4 | (1,-2,1,3) |
| 32.21 | 2.7795 | 2.4 | (4,0,-4,0) |
| 32.21 | 2.7794 | 4.9 | (4,-4,0,0) |
| 33.60 | 2.6669 | 1.1 | (4,0,-4,1) |
| 33.60 | 2.6669 | 2.1 | (4,-4,0,1) |
| 33.74 | 2.6566 | 4.4 | (4,-2,-2,2) |
| 33.74 | 2.6566 | 2.2 | (2,-4,2,2) |
| 34.72 | 2.5839 | 16.0 | (4,-1,-3,2) |
| 34.72 | 2.5839 | 32.0 | (4,-3,-1,2) |
| 35.19 | 2.5506 | 5.8 | (5,-2,-3,0) |
| 35.19 | 2.5506 | 2.9 | (3,-5,2,0) |
| 35.57 | 2.5238 | 100.0 | (3,-1,-2,3) |
| 36.48 | 2.4628 | 7.5 | (5,-2,-3,1) |
| 36.48 | 2.4628 | 3.8 | (3,-5,2,1) |
| 37.06 | 2.4261 | 27.2 | (5,-1,-4,0) |
| 37.06 | 2.4261 | 54.5 | (5,-4,-1,0) |
能量属性
形成能/原子
-0.25395
eV/atom
能量/原子
-23.34629
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-23.3463
eV/atom
体积/原子
20.79
ų
c/a 比
0.7376
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
0.0000
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
Ag · 0.785
元素家族
N/A
溶质分数
0.215
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.888
家族
Binary Alloy
基质元素
Ag · 0.785
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-1220721
参考引用
The crystal structure and related material properties of Nd14Ag51 were obtained from the Materials Project database (MP-ID: mp-1220721, 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_Nd14Ag51
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.83770728
_cell_length_b 12.83770301
_cell_length_c 9.46948063
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd14Ag51
_chemical_formula_sum 'Nd14 Ag51'
_cell_volume 1351.54844040
_cell_formula_units_Z 1
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
Nd Nd0 1 0.33895997 0.86452385 0.50000000 1.0
Nd Nd1 1 0.13547736 0.47443653 0.50000000 1.0
Nd Nd2 1 0.52556401 0.66104067 0.50000000 1.0
Nd Nd3 1 0.99678696 0.80643930 0.50000000 1.0
Nd Nd4 1 0.19356149 0.19034829 0.50000000 1.0
Nd Nd5 1 0.80965124 0.00321243 0.50000000 1.0
Nd Nd6 1 0.93262780 0.22044233 0.00000000 1.0
Nd Nd7 1 0.77955582 0.71218475 0.00000000 1.0
Nd Nd8 1 0.28781602 0.06737222 0.00000000 1.0
Nd Nd9 1 0.38275811 0.44933746 0.00000000 1.0
Nd Nd10 1 0.55066290 0.93342022 0.00000000 1.0
Nd Nd11 1 0.06657999 0.61724330 0.00000000 1.0
Nd Nd12 1 0.66666596 0.33333308 0.30305909 1.0
Nd Nd13 1 0.66666596 0.33333308 0.69694091 1.0
Ag Ag14 1 0.28912741 0.84131633 0.15294023 1.0
Ag Ag15 1 0.15868471 0.44781145 0.15294021 1.0
Ag Ag16 1 0.55218872 0.71087294 0.15294020 1.0
Ag Ag17 1 0.05013288 0.83245617 0.15176248 1.0
Ag Ag18 1 0.16754466 0.21767688 0.15176238 1.0
Ag Ag19 1 0.78232242 0.94986653 0.15176238 1.0
Ag Ag20 1 0.05013288 0.83245617 0.84823752 1.0
Ag Ag21 1 0.16754466 0.21767688 0.84823762 1.0
Ag Ag22 1 0.78232242 0.94986653 0.84823762 1.0
Ag Ag23 1 0.28912741 0.84131633 0.84705977 1.0
Ag Ag24 1 0.15868471 0.44781145 0.84705979 1.0
Ag Ag25 1 0.55218872 0.71087294 0.84705980 1.0
Ag Ag26 1 0.84539095 0.27497501 0.50000000 1.0
Ag Ag27 1 0.72502426 0.57041610 0.50000000 1.0
Ag Ag28 1 0.42958384 0.15460866 0.50000000 1.0
Ag Ag29 1 0.48566208 0.39257086 0.50000000 1.0
Ag Ag30 1 0.60742881 0.09309093 0.50000000 1.0
Ag Ag31 1 0.90690841 0.51433793 0.50000000 1.0
Ag Ag32 1 0.33333414 0.66666737 0.00000000 1.0
Ag Ag33 1 0.00000001 0.99999977 0.00000000 1.0
Ag Ag34 1 0.99736047 0.22922589 0.32924238 1.0
Ag Ag35 1 0.77077366 0.76813353 0.32924204 1.0
Ag Ag36 1 0.23186579 0.00263980 0.32924221 1.0
Ag Ag37 1 0.33041396 0.43755733 0.33170262 1.0
Ag Ag38 1 0.56244296 0.89285598 0.33170259 1.0
Ag Ag39 1 0.10714406 0.66958750 0.33170296 1.0
Ag Ag40 1 0.33041396 0.43755733 0.66829738 1.0
Ag Ag41 1 0.56244296 0.89285598 0.66829741 1.0
Ag Ag42 1 0.10714406 0.66958750 0.66829704 1.0
Ag Ag43 1 0.99736047 0.22922589 0.67075762 1.0
Ag Ag44 1 0.77077366 0.76813353 0.67075796 1.0
Ag Ag45 1 0.23186579 0.00263980 0.67075779 1.0
Ag Ag46 1 0.73939005 0.13574067 0.24120167 1.0
Ag Ag47 1 0.86425822 0.60364976 0.24120168 1.0
Ag Ag48 1 0.39635058 0.26060930 0.24120169 1.0
Ag Ag49 1 0.59031446 0.52276891 0.23546793 1.0
Ag Ag50 1 0.47723123 0.06754581 0.23546795 1.0
Ag Ag51 1 0.93245392 0.40968527 0.23546809 1.0
Ag Ag52 1 0.59031446 0.52276891 0.76453207 1.0
Ag Ag53 1 0.47723123 0.06754581 0.76453205 1.0
Ag Ag54 1 0.93245392 0.40968527 0.76453191 1.0
Ag Ag55 1 0.73939005 0.13574067 0.75879833 1.0
Ag Ag56 1 0.86425822 0.60364976 0.75879832 1.0
Ag Ag57 1 0.39635058 0.26060930 0.75879831 1.0
Ag Ag58 1 0.33333400 0.66666731 0.29201067 1.0
Ag Ag59 1 0.99999966 0.99999983 0.29190164 1.0
Ag Ag60 1 0.99999966 0.99999983 0.70809836 1.0
Ag Ag61 1 0.33333400 0.66666731 0.70798933 1.0
Ag Ag62 1 0.64770982 0.19958902 0.00000000 1.0
Ag Ag63 1 0.80040999 0.44812127 0.00000000 1.0
Ag Ag64 1 0.55187850 0.35228920 0.00000000 1.0
