基础信息
化学式
Nd23Mg4Pt7
MP-ID
mp-1200594
元素数
3
位点数
68
密度
7.7763
g/cm³
体积
2,041.59
ų
晶胞参数 a
10.1376
Å
晶胞参数 b
10.1376
Å
晶胞参数 c
22.9390
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
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 |
|---|---|---|---|
| 7.71 | 11.4695 | 71.0 | (0,0,0,2) |
| 10.08 | 8.7794 | 6.8 | (1,-1,0,0) |
| 10.08 | 8.7793 | 13.6 | (1,0,-1,0) |
| 10.79 | 8.1994 | 9.4 | (1,-1,0,1) |
| 10.79 | 8.1993 | 18.8 | (1,0,-1,1) |
| 12.70 | 6.9715 | 26.1 | (1,-1,0,2) |
| 12.70 | 6.9714 | 52.1 | (1,0,-1,2) |
| 15.37 | 5.7660 | 1.0 | (1,0,-1,3) |
| 17.50 | 5.0688 | 4.5 | (2,-1,-1,0) |
| 17.50 | 5.0687 | 2.2 | (1,1,-2,0) |
| 18.48 | 4.8012 | 2.4 | (1,-1,0,4) |
| 18.48 | 4.8012 | 4.7 | (1,0,-1,4) |
| 19.14 | 4.6362 | 9.4 | (2,-1,-1,2) |
| 19.14 | 4.6362 | 4.7 | (1,1,-2,2) |
| 20.60 | 4.3115 | 4.1 | (2,-2,0,1) |
| 20.60 | 4.3114 | 8.2 | (2,0,-2,1) |
| 21.68 | 4.0997 | 5.1 | (2,-2,0,2) |
| 21.68 | 4.0997 | 10.1 | (2,0,-2,2) |
| 21.86 | 4.0661 | 2.2 | (1,-1,0,5) |
| 21.86 | 4.0661 | 4.4 | (1,0,-1,5) |
| 23.27 | 3.8232 | 4.0 | (0,0,0,6) |
| 23.37 | 3.8070 | 1.5 | (2,-2,0,3) |
| 23.37 | 3.8069 | 2.9 | (2,0,-2,3) |
| 23.42 | 3.7979 | 3.5 | (2,-1,-1,4) |
能量属性
形成能/原子
-0.53977
eV/atom
能量/原子
-5.20704
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.2070
eV/atom
体积/原子
30.02
ų
c/a 比
2.2628
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
0.1011
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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
Nd · 0.676
元素家族
Lanthanide
溶质分数
0.324
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8416
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.9968
J/mol·K
Ω 参数
0.2180
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
10.919%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4540
越小混合越稳定
VEC
4.324
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-45.131
kJ/mol 且负值为放热混合
熵归一化
0.7660
固溶体倾向
0
相趋势
AM
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-1200594
参考引用
The crystal structure and related material properties of Nd23Mg4Pt7 were obtained from the Materials Project database (MP-ID: mp-1200594, 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_Nd23Mg4Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.13756849
_cell_length_b 10.13756849
_cell_length_c 22.93899605
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00115888
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd23Mg4Pt7
_chemical_formula_sum 'Nd46 Mg8 Pt14'
_cell_volume 2041.58548691
_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
Nd Nd0 1 0.12941949 0.87058051 0.36395760 1.0
Nd Nd1 1 0.74114661 0.87057630 0.36395297 1.0
Nd Nd2 1 0.12942370 0.25885339 0.36395297 1.0
Nd Nd3 1 0.87058051 0.12941949 0.86395760 1.0
Nd Nd4 1 0.25885339 0.12942370 0.86395297 1.0
Nd Nd5 1 0.87057630 0.74114661 0.86395297 1.0
Nd Nd6 1 0.20176946 0.79823054 0.21649542 1.0
Nd Nd7 1 0.59644106 0.79821971 0.21649284 1.0
Nd Nd8 1 0.20178029 0.40355894 0.21649284 1.0
Nd Nd9 1 0.79823054 0.20176946 0.71649542 1.0
Nd Nd10 1 0.40355894 0.20178029 0.71649284 1.0
Nd Nd11 1 0.79821971 0.59644106 0.71649284 1.0
Nd Nd12 1 0.20648402 0.79351598 0.05338947 1.0
Nd Nd13 1 0.58702466 0.79351534 0.05339338 1.0
Nd Nd14 1 0.20648466 0.41297534 0.05339338 1.0
Nd Nd15 1 0.79351598 0.20648402 0.55338947 1.0
Nd Nd16 1 0.41297534 0.20648466 0.55339338 1.0
Nd Nd17 1 0.79351534 0.58702466 0.55339338 1.0
Nd Nd18 1 0.21206476 0.78793524 0.50852798 1.0
Nd Nd19 1 0.57586946 0.78794046 0.50853035 1.0
Nd Nd20 1 0.21205954 0.42413054 0.50853035 1.0
Nd Nd21 1 0.78793524 0.21206476 0.00852798 1.0
Nd Nd22 1 0.42413054 0.21205954 0.00853035 1.0
Nd Nd23 1 0.78794046 0.57586946 0.00853035 1.0
Nd Nd24 1 0.53877714 0.46122286 0.41452166 1.0
Nd Nd25 1 0.92243830 0.46121655 0.41452380 1.0
Nd Nd26 1 0.53878345 0.07756170 0.41452380 1.0
Nd Nd27 1 0.46122286 0.53877714 0.91452166 1.0
Nd Nd28 1 0.07756170 0.53878345 0.91452380 1.0
Nd Nd29 1 0.46121655 0.92243830 0.91452380 1.0
Nd Nd30 1 0.54417574 0.45582426 0.14238626 1.0
Nd Nd31 1 0.91165428 0.45582415 0.14238534 1.0
Nd Nd32 1 0.54417585 0.08834572 0.14238534 1.0
Nd Nd33 1 0.45582426 0.54417574 0.64238626 1.0
Nd Nd34 1 0.08834572 0.54417585 0.64238534 1.0
Nd Nd35 1 0.45582415 0.91165428 0.64238534 1.0
Nd Nd36 1 0.33331733 0.66668267 0.35732814 1.0
Nd Nd37 1 0.66668267 0.33331733 0.85732814 1.0
Nd Nd38 1 0.00000088 0.99999912 0.50083537 1.0
Nd Nd39 1 0.99999912 0.00000088 0.00083537 1.0
Nd Nd40 1 0.79324087 0.20675913 0.27888404 1.0
Nd Nd41 1 0.41351816 0.20676301 0.27888693 1.0
Nd Nd42 1 0.79323699 0.58648184 0.27888693 1.0
Nd Nd43 1 0.20675913 0.79324087 0.77888404 1.0
Nd Nd44 1 0.58648184 0.79323699 0.77888693 1.0
Nd Nd45 1 0.20676301 0.41351816 0.77888693 1.0
Mg Mg46 1 0.89299955 0.10700045 0.13565454 1.0
Mg Mg47 1 0.21400356 0.10700504 0.13565372 1.0
Mg Mg48 1 0.89299496 0.78599644 0.13565372 1.0
Mg Mg49 1 0.10700045 0.89299955 0.63565454 1.0
Mg Mg50 1 0.78599644 0.89299496 0.63565372 1.0
Mg Mg51 1 0.10700504 0.21400356 0.63565372 1.0
Mg Mg52 1 0.99999856 0.00000144 0.24974093 1.0
Mg Mg53 1 0.00000144 0.99999856 0.74974093 1.0
Pt Pt54 1 0.47748785 0.52251215 0.28971191 1.0
Pt Pt55 1 0.04500069 0.52250107 0.28970939 1.0
Pt Pt56 1 0.47749893 0.95499931 0.28970939 1.0
Pt Pt57 1 0.52251215 0.47748785 0.78971191 1.0
Pt Pt58 1 0.95499931 0.47749893 0.78970939 1.0
Pt Pt59 1 0.52250107 0.04500069 0.78970939 1.0
Pt Pt60 1 0.85679196 0.14320804 0.43474021 1.0
Pt Pt61 1 0.28642406 0.14321438 0.43474190 1.0
Pt Pt62 1 0.85678562 0.71357594 0.43474190 1.0
Pt Pt63 1 0.14320804 0.85679196 0.93474021 1.0
Pt Pt64 1 0.71357594 0.85678562 0.93474190 1.0
Pt Pt65 1 0.14321438 0.28642406 0.93474190 1.0
Pt Pt66 1 0.33332869 0.66667131 0.13728523 1.0
Pt Pt67 1 0.66667131 0.33332869 0.63728523 1.0
