Nd5Zr3(As3Pd4)4
高熵材料 HEAMP-ID: mp-3300281 · 空间群: P-62m (#189)
基础信息
化学式
Nd5Zr3(As3Pd4)4
MP-ID
mp-3300281
元素数
4
位点数
36
密度
9.1030
g/cm³
体积
656.09
ų
晶胞参数 a
13.5176
Å
晶胞参数 b
13.5176
Å
晶胞参数 c
4.1460
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
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 |
|---|---|---|---|
| 13.10 | 6.7588 | 1.5 | (2,-1,-1,0) |
| 25.20 | 3.5341 | 1.5 | (2,-1,-1,1) |
| 27.47 | 3.2468 | 2.1 | (4,-1,-3,0) |
| 29.53 | 3.0254 | 2.0 | (3,-1,-2,1) |
| 29.53 | 3.0254 | 2.0 | (2,1,-3,1) |
| 31.48 | 2.8416 | 10.2 | (3,0,-3,1) |
| 33.36 | 2.6857 | 3.6 | (5,-2,-3,0) |
| 34.23 | 2.6195 | 100.0 | (4,-2,-2,1) |
| 35.11 | 2.5563 | 35.1 | (4,-1,-3,1) |
| 35.13 | 2.5546 | 9.4 | (5,-1,-4,0) |
| 35.13 | 2.5546 | 9.4 | (4,1,-5,0) |
| 37.62 | 2.3910 | 4.4 | (4,0,-4,1) |
| 38.45 | 2.3413 | 8.5 | (5,0,-5,0) |
| 40.00 | 2.2541 | 1.9 | (5,-2,-3,1) |
| 40.02 | 2.2529 | 3.4 | (6,-3,-3,0) |
| 40.79 | 2.2123 | 4.4 | (6,-2,-4,0) |
| 41.52 | 2.1749 | 12.9 | (5,-1,-4,1) |
| 43.02 | 2.1026 | 11.9 | (6,-1,-5,0) |
| 43.66 | 2.0730 | 32.7 | (0,0,0,2) |
| 44.44 | 2.0387 | 10.9 | (5,0,-5,1) |
| 44.44 | 2.0387 | 5.5 | (0,5,-5,1) |
| 45.84 | 1.9796 | 3.1 | (6,-3,-3,1) |
| 45.84 | 1.9796 | 6.2 | (3,3,-6,1) |
| 46.55 | 1.9511 | 16.4 | (6,0,-6,0) |
能量属性
形成能/原子
-0.99499
eV/atom
能量/原子
-22.08380
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-22.0838
eV/atom
体积/原子
18.22
ų
c/a 比
0.3067
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
0.0001
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
Pd · 0.444
元素家族
4d-TM
溶质分数
0.556
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
1.2079
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.0422
J/mol·K
Ω 参数
0.6607
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
16.555%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4099
越小混合越稳定
VEC
6.194
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-23.306
kJ/mol 且负值为放热混合
熵归一化
0.8713
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-3300281
参考引用
The crystal structure and related material properties of Nd5Zr3(As3Pd4)4 were obtained from the Materials Project database (MP-ID: mp-3300281, 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_Nd5Zr3(As3Pd4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.51761269
_cell_length_b 13.51761187
_cell_length_c 4.14604195
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000441
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Zr3(As3Pd4)4
_chemical_formula_sum 'Nd5 Zr3 As12 Pd16'
_cell_volume 656.09129518
_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 0.19047310 0.19047310 0.50000000 1.0
Nd Nd1 1 0.80952690 1.00000000 0.50000000 1.0
Nd Nd2 1 1.00000000 0.80952690 0.50000000 1.0
Nd Nd3 1 0.33333300 0.66666700 0.00000000 1.0
Nd Nd4 1 0.66666700 0.33333300 0.00000000 1.0
Zr Zr5 1 0.55864146 0.55864146 0.00000000 1.0
Zr Zr6 1 0.44135854 0.00000000 0.00000000 1.0
Zr Zr7 1 0.00000000 0.44135854 0.00000000 1.0
As As8 1 0.82450890 0.82450890 0.00000000 1.0
As As9 1 0.17549110 1.00000000 0.00000000 1.0
As As10 1 1.00000000 0.17549110 0.00000000 1.0
As As11 1 0.16598003 0.48034607 0.50000000 1.0
As As12 1 0.51965393 0.68563396 0.50000000 1.0
As As13 1 0.31436604 0.83401997 0.50000000 1.0
As As14 1 0.68563396 0.51965393 0.50000000 1.0
As As15 1 0.83401997 0.31436604 0.50000000 1.0
As As16 1 0.48034607 0.16598003 0.50000000 1.0
As As17 1 0.36126309 0.36126309 0.00000000 1.0
As As18 1 0.63873691 1.00000000 0.00000000 1.0
As As19 1 1.00000000 0.63873691 0.00000000 1.0
Pd Pd20 1 0.72443678 0.72443678 0.50000000 1.0
Pd Pd21 1 0.27556322 0.00000000 0.50000000 1.0
Pd Pd22 1 0.00000000 0.27556322 0.50000000 1.0
Pd Pd23 1 0.18342594 0.37827372 0.00000000 1.0
Pd Pd24 1 0.62172628 0.80515222 0.00000000 1.0
Pd Pd25 1 0.19484778 0.81657406 0.00000000 1.0
Pd Pd26 1 0.80515222 0.62172628 0.00000000 1.0
Pd Pd27 1 0.81657406 0.19484778 0.00000000 1.0
Pd Pd28 1 0.37827372 0.18342594 0.00000000 1.0
Pd Pd29 1 0.36032914 0.48621666 0.50000000 1.0
Pd Pd30 1 0.51378334 0.87411148 0.50000000 1.0
Pd Pd31 1 0.12588852 0.63967086 0.50000000 1.0
Pd Pd32 1 0.87411148 0.51378334 0.50000000 1.0
Pd Pd33 1 0.63967086 0.12588852 0.50000000 1.0
Pd Pd34 1 0.48621666 0.36032914 0.50000000 1.0
Pd Pd35 1 0.00000000 0.00000000 0.00000000 1.0
