Na3Nb34Al2O64
高熵材料 HEAMP-ID: mp-578650 · 空间群: R-3 (#148)
基础信息
化学式
Na3Nb34Al2O64
MP-ID
mp-578650
元素数
4
位点数
103
密度
5.4806
g/cm³
体积
1,304.57
ų
晶胞参数 a
24.3818
Å
晶胞参数 b
24.3818
Å
晶胞参数 c
24.3818
Å
α 角
18.72
°
β 角
18.72
°
γ 角
18.72
°
空间群
R-3
点群
-3
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 7.38 | 11.9740 | 4.5 | (2,2,2) |
| 11.08 | 7.9826 | 10.0 | (3,3,3) |
| 12.95 | 6.8374 | 4.5 | (1,0,0) |
| 13.12 | 6.7463 | 3.2 | (1,1,0) |
| 14.29 | 6.1969 | 19.6 | (2,2,1) |
| 15.52 | 5.7082 | 62.2 | (3,2,2) |
| 16.25 | 5.4558 | 1.4 | (3,3,2) |
| 18.75 | 4.7330 | 29.1 | (4,4,3) |
| 20.63 | 4.3058 | 21.3 | (5,4,4) |
| 21.62 | 4.1110 | 1.0 | (5,5,4) |
| 22.27 | 3.9913 | 1.6 | (6,6,6) |
| 23.67 | 3.7584 | 1.9 | (6,5,5) |
| 24.74 | 3.5994 | 20.9 | (6,6,5) |
| 25.07 | 3.5515 | 16.2 | (4,3,2) |
| 25.97 | 3.4304 | 1.7 | (1,1,-1) |
| 26.69 | 3.3402 | 17.2 | (3,1,1) |
| 26.92 | 3.3125 | 16.9 | (7,6,6) |
| 27.39 | 3.2568 | 38.6 | (3,3,1) |
| 28.03 | 3.1831 | 1.8 | (7,7,6) |
| 29.24 | 3.0545 | 100.0 | (6,5,4) |
| 29.38 | 3.0397 | 14.2 | (5,3,3) |
| 30.65 | 2.9169 | 1.8 | (5,5,3) |
| 31.46 | 2.8434 | 12.7 | (8,8,7) |
| 31.81 | 2.8131 | 1.0 | (6,7,5) |
能量属性
形成能/原子
-2.83209
eV/atom
能量/原子
-9.35277
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-8.9259
eV/atom
体积/原子
12.67
ų
c/a 比
1.0000
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
O · 0.621
元素家族
Metalloid-Nonmetal
溶质分数
0.379
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
0.8411
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.9927
J/mol·K
Ω 参数
16.4808
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.583%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9238
越小混合越稳定
VEC
4.223
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.412
kJ/mol 且负值为放热混合
熵归一化
0.6067
固溶体倾向
0
相趋势
IM
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-578650
参考引用
The crystal structure and related material properties of Na3Nb34Al2O64 were obtained from the Materials Project database (MP-ID: mp-578650, 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_Na3Nb34Al2O64
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.38176566
_cell_length_b 24.38176583
_cell_length_c 24.38176614
_cell_angle_alpha 18.72083741
_cell_angle_beta 18.72083619
_cell_angle_gamma 18.72083653
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Nb34Al2O64
_chemical_formula_sum 'Na3 Nb34 Al2 O64'
_cell_volume 1304.56837132
_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
Na Na0 1 0.06279511 0.06279511 0.06279511 1.0
Na Na1 1 0.93720489 0.93720489 0.93720489 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb3 1 0.19637488 0.44125176 0.61805688 1.0
Nb Nb4 1 0.87105612 0.02027146 0.56209886 1.0
Nb Nb5 1 0.12894388 0.97972854 0.43790114 1.0
Nb Nb6 1 0.11706314 0.11706314 0.11706314 1.0
Nb Nb7 1 0.57426948 0.74089685 0.33209001 1.0
Nb Nb8 1 0.38194312 0.80362512 0.55874824 1.0
Nb Nb9 1 0.21038693 0.79779067 0.04075854 1.0
Nb Nb10 1 0.79779067 0.04075854 0.21038693 1.0
Nb Nb11 1 0.33209001 0.57426948 0.74089685 1.0
Nb Nb12 1 0.97733500 0.65447074 0.51741725 1.0
Nb Nb13 1 0.65447074 0.51741725 0.97733500 1.0
Nb Nb14 1 0.48258275 0.02266500 0.34552926 1.0
Nb Nb15 1 0.34757957 0.34757957 0.34757957 1.0
Nb Nb16 1 0.42573052 0.25910315 0.66790999 1.0
Nb Nb17 1 0.55874824 0.38194312 0.80362512 1.0
Nb Nb18 1 0.20220933 0.95924146 0.78961307 1.0
Nb Nb19 1 0.78961307 0.20220933 0.95924146 1.0
Nb Nb20 1 0.51741725 0.97733500 0.65447074 1.0
Nb Nb21 1 0.02027146 0.56209886 0.87105612 1.0
Nb Nb22 1 0.25910315 0.66790999 0.42573052 1.0
Nb Nb23 1 0.80362512 0.55874824 0.38194312 1.0
Nb Nb24 1 0.95924146 0.78961307 0.20220933 1.0
Nb Nb25 1 0.61805688 0.19637488 0.44125176 1.0
Nb Nb26 1 0.97972854 0.43790114 0.12894388 1.0
Nb Nb27 1 0.44125176 0.61805688 0.19637488 1.0
Nb Nb28 1 0.56209886 0.87105612 0.02027146 1.0
Nb Nb29 1 0.43790114 0.12894388 0.97972854 1.0
Nb Nb30 1 0.34552926 0.48258275 0.02266500 1.0
Nb Nb31 1 0.65242043 0.65242043 0.65242043 1.0
Nb Nb32 1 0.88293686 0.88293686 0.88293686 1.0
Nb Nb33 1 0.02266500 0.34552926 0.48258275 1.0
Nb Nb34 1 0.04075854 0.21038693 0.79779067 1.0
Nb Nb35 1 0.74089685 0.33209001 0.57426948 1.0
Nb Nb36 1 0.66790999 0.42573052 0.25910315 1.0
Al Al37 1 0.77515755 0.77515755 0.77515755 1.0
Al Al38 1 0.22484245 0.22484245 0.22484245 1.0
O O39 1 0.33460254 0.75708145 0.50304469 1.0
O O40 1 0.57276689 0.26304161 0.16397409 1.0
O O41 1 0.12516618 0.43502366 0.53504298 1.0
O O42 1 0.26168954 0.86511416 0.17541526 1.0
O O43 1 0.95940720 0.37422654 0.06468961 1.0
O O44 1 0.07262257 0.50931713 0.22614562 1.0
O O45 1 0.86511416 0.17541526 0.26168954 1.0
O O46 1 0.23006369 0.34836552 0.92346462 1.0
O O47 1 0.66539746 0.24291855 0.49695531 1.0
O O48 1 0.63339874 0.80154710 0.36258142 1.0
O O49 1 0.00233912 0.83602024 0.26399154 1.0
O O50 1 0.34836552 0.92346462 0.23006369 1.0
O O51 1 0.73695839 0.83602591 0.42723311 1.0
O O52 1 0.83602591 0.42723311 0.73695839 1.0
O O53 1 0.22614562 0.07262257 0.50931713 1.0
O O54 1 0.38835088 0.99102092 0.31645361 1.0
O O55 1 0.93531039 0.04059280 0.62577346 1.0
O O56 1 0.36258142 0.63339874 0.80154710 1.0
O O57 1 0.26399154 0.00233912 0.83602024 1.0
O O58 1 0.63741858 0.36660126 0.19845290 1.0
O O59 1 0.87483382 0.56497634 0.46495702 1.0
O O60 1 0.73600846 0.99766088 0.16397976 1.0
O O61 1 0.49068287 0.77385438 0.92737743 1.0
O O62 1 0.70306235 0.70306235 0.70306235 1.0
O O63 1 0.19845290 0.63741858 0.36660126 1.0
O O64 1 0.92737743 0.49068287 0.77385438 1.0
O O65 1 0.76993631 0.65163448 0.07653538 1.0
O O66 1 0.77385438 0.92737743 0.49068287 1.0
O O67 1 0.16397409 0.57276689 0.26304161 1.0
O O68 1 0.73831046 0.13488584 0.82458474 1.0
O O69 1 0.00897908 0.68354639 0.61164912 1.0
O O70 1 0.75708145 0.50304469 0.33460254 1.0
O O71 1 0.80034922 0.80034922 0.80034922 1.0
O O72 1 0.06468961 0.95940720 0.37422654 1.0
O O73 1 0.31645361 0.38835088 0.99102092 1.0
O O74 1 0.99102092 0.31645361 0.38835088 1.0
O O75 1 0.83602024 0.26399154 0.00233912 1.0
O O76 1 0.68354639 0.61164912 0.00897908 1.0
O O77 1 0.80154710 0.36258142 0.63339874 1.0
O O78 1 0.37422654 0.06468961 0.95940720 1.0
O O79 1 0.56497634 0.46495702 0.87483382 1.0
O O80 1 0.17541526 0.26168954 0.86511416 1.0
O O81 1 0.53504298 0.12516618 0.43502366 1.0
O O82 1 0.92346462 0.23006369 0.34836552 1.0
O O83 1 0.62577346 0.93531039 0.04059280 1.0
O O84 1 0.07653538 0.76993631 0.65163448 1.0
O O85 1 0.61164912 0.00897908 0.68354639 1.0
O O86 1 0.50304469 0.33460254 0.75708145 1.0
O O87 1 0.65163448 0.07653538 0.76993631 1.0
O O88 1 0.29693765 0.29693765 0.29693765 1.0
O O89 1 0.36660126 0.19845290 0.63741858 1.0
O O90 1 0.19965078 0.19965078 0.19965078 1.0
O O91 1 0.42723311 0.73695839 0.83602591 1.0
O O92 1 0.13488584 0.82458474 0.73831046 1.0
O O93 1 0.16397976 0.73600846 0.99766088 1.0
O O94 1 0.26304161 0.16397409 0.57276689 1.0
O O95 1 0.99766088 0.16397976 0.73600846 1.0
O O96 1 0.43502366 0.53504298 0.12516618 1.0
O O97 1 0.50931713 0.22614562 0.07262257 1.0
O O98 1 0.49695531 0.66539746 0.24291855 1.0
O O99 1 0.24291855 0.49695531 0.66539746 1.0
O O100 1 0.82458474 0.73831046 0.13488584 1.0
O O101 1 0.46495702 0.87483382 0.56497634 1.0
O O102 1 0.04059280 0.62577346 0.93531039 1.0
