Na3Pr14(RuO6)6
高熵材料 HEAMP-ID: mp-554060 · 空间群: R-3c (#167)
基础信息
化学式
Na3Pr14(RuO6)6
MP-ID
mp-554060
元素数
4
位点数
118
密度
6.7804
g/cm³
体积
1,579.18
ų
晶胞参数 a
19.6444
Å
晶胞参数 b
19.6444
Å
晶胞参数 c
19.6444
Å
α 角
29.03
°
β 角
29.03
°
γ 角
29.03
°
空间群
R-3c
点群
-3m
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
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 |
|---|---|---|---|
| 9.41 | 9.4018 | 2.4 | (2,2,2) |
| 12.13 | 7.2977 | 2.0 | (2,1,1) |
| 16.31 | 5.4344 | 7.4 | (3,3,2) |
| 18.02 | 4.9238 | 5.8 | (1,0,-1) |
| 18.86 | 4.7050 | 2.5 | (4,3,3) |
| 20.36 | 4.3618 | 1.2 | (3,2,1) |
| 21.77 | 4.0816 | 10.1 | (2,2,0) |
| 26.21 | 3.4001 | 6.6 | (5,4,3) |
| 27.37 | 3.2582 | 2.6 | (6,5,5) |
| 27.72 | 3.2181 | 11.9 | (2,0,-1) |
| 27.86 | 3.2025 | 1.8 | (2,1,-1) |
| 28.40 | 3.1423 | 1.8 | (3,0,1) |
| 28.40 | 3.1423 | 3.6 | (3,1,0) |
| 28.48 | 3.1340 | 1.4 | (6,6,6) |
| 29.85 | 2.9928 | 1.2 | (4,2,1) |
| 29.90 | 2.9887 | 100.0 | (6,5,4) |
| 30.49 | 2.9316 | 1.7 | (4,3,1) |
| 30.52 | 2.9287 | 5.1 | (6,4,4) |
| 31.47 | 2.8428 | 89.0 | (2,-1,-1) |
| 32.82 | 2.7291 | 4.1 | (5,4,2) |
| 33.91 | 2.6438 | 11.1 | (7,6,5) |
| 35.67 | 2.5171 | 5.4 | (6,5,3) |
| 37.82 | 2.3790 | 1.6 | (7,5,4) |
| 38.08 | 2.3632 | 6.0 | (2,1,-2) |
能量属性
形成能/原子
-2.86409
eV/atom
能量/原子
-8.03248
eV/atom
凸包距离
0.0251
eV/atom
未修正能量
-7.6133
eV/atom
体积/原子
13.38
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
Yes
总磁矩
30.1027
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.019060
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 · 0.610
元素家族
Metalloid-Nonmetal
溶质分数
0.390
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
1.0267
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.5359
J/mol·K
Ω 参数
11.2697
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.362%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0488
越小混合越稳定
VEC
4.017
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.458
kJ/mol 且负值为放热混合
熵归一化
0.7406
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-554060
参考引用
The crystal structure and related material properties of Na3Pr14(RuO6)6 were obtained from the Materials Project database (MP-ID: mp-554060, 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_Na3Pr14(RuO6)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.64442226
_cell_length_b 19.64442226
_cell_length_c 19.64442218
_cell_angle_alpha 29.03141132
_cell_angle_beta 29.03141132
_cell_angle_gamma 29.03141336
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pr14(RuO6)6
_chemical_formula_sum 'Na6 Pr28 Ru12 O72'
_cell_volume 1579.17939660
_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
Na Na0 1 0.55300700 0.55300700 0.55300700 1.0
Na Na1 1 0.75000000 0.75000000 0.75000000 1.0
Na Na2 1 0.44699300 0.44699300 0.44699300 1.0
Na Na3 1 0.94699300 0.94699300 0.94699300 1.0
Na Na4 1 0.25000000 0.25000000 0.25000000 1.0
Na Na5 1 0.05300700 0.05300700 0.05300700 1.0
Pr Pr6 1 0.18053300 0.80282400 0.45899400 1.0
Pr Pr7 1 0.77981600 0.07046600 0.49928200 1.0
Pr Pr8 1 0.69717600 0.31946700 0.04100600 1.0
Pr Pr9 1 0.81946700 0.19717600 0.54100600 1.0
Pr Pr10 1 0.49928200 0.77981600 0.07046600 1.0
Pr Pr11 1 0.95899400 0.30282400 0.68053300 1.0
Pr Pr12 1 0.45899400 0.18053300 0.80282400 1.0
Pr Pr13 1 0.22018400 0.92953400 0.50071800 1.0
Pr Pr14 1 0.50071800 0.22018400 0.92953400 1.0
Pr Pr15 1 0.19717600 0.54100600 0.81946700 1.0
Pr Pr16 1 0.10769400 0.10769400 0.10769400 1.0
Pr Pr17 1 0.99928200 0.57046600 0.27981600 1.0
Pr Pr18 1 0.39230600 0.39230600 0.39230600 1.0
Pr Pr19 1 0.31946700 0.04100600 0.69717600 1.0
Pr Pr20 1 0.68053300 0.95899400 0.30282400 1.0
Pr Pr21 1 0.00071800 0.42953400 0.72018400 1.0
Pr Pr22 1 0.27981600 0.99928200 0.57046600 1.0
Pr Pr23 1 0.30282400 0.68053300 0.95899400 1.0
Pr Pr24 1 0.80282400 0.45899400 0.18053300 1.0
Pr Pr25 1 0.72018400 0.00071800 0.42953400 1.0
Pr Pr26 1 0.57046600 0.27981600 0.99928200 1.0
Pr Pr27 1 0.89230600 0.89230600 0.89230600 1.0
Pr Pr28 1 0.60769400 0.60769400 0.60769400 1.0
Pr Pr29 1 0.04100600 0.69717600 0.31946700 1.0
Pr Pr30 1 0.54100600 0.81946700 0.19717600 1.0
Pr Pr31 1 0.42953400 0.72018400 0.00071800 1.0
Pr Pr32 1 0.07046600 0.49928200 0.77981600 1.0
Pr Pr33 1 0.92953400 0.50071800 0.22018400 1.0
Ru Ru34 1 0.75000000 0.41721500 0.08278500 1.0
Ru Ru35 1 0.66233800 0.66233800 0.66233800 1.0
Ru Ru36 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru37 1 0.83766200 0.83766200 0.83766200 1.0
Ru Ru38 1 0.91721500 0.25000000 0.58278500 1.0
Ru Ru39 1 0.16233800 0.16233800 0.16233800 1.0
Ru Ru40 1 0.08278500 0.75000000 0.41721500 1.0
Ru Ru41 1 0.58278500 0.91721500 0.25000000 1.0
Ru Ru42 1 0.25000000 0.58278500 0.91721500 1.0
Ru Ru43 1 0.41721500 0.08278500 0.75000000 1.0
Ru Ru44 1 0.33766200 0.33766200 0.33766200 1.0
Ru Ru45 1 0.00000000 0.00000000 0.00000000 1.0
O O46 1 0.92655900 0.66479500 0.98550400 1.0
O O47 1 0.24693300 0.98127400 0.30999400 1.0
O O48 1 0.83520500 0.57344100 0.51449600 1.0
O O49 1 0.46745600 0.07981800 0.28145400 1.0
O O50 1 0.26775300 0.20303200 0.70223500 1.0
O O51 1 0.74693300 0.80999400 0.48127400 1.0
O O52 1 0.66479500 0.98550400 0.92655900 1.0
O O53 1 0.25306700 0.19000600 0.51872600 1.0
O O54 1 0.51574200 0.55406200 0.18444200 1.0
O O55 1 0.51449600 0.83520500 0.57344100 1.0
O O56 1 0.03254400 0.21854600 0.42018200 1.0
O O57 1 0.70223500 0.26775300 0.20303200 1.0
O O58 1 0.29776500 0.73224700 0.79696800 1.0
O O59 1 0.78145400 0.57981800 0.96745600 1.0
O O60 1 0.18787600 0.85052100 0.02360700 1.0
O O61 1 0.01574200 0.68444200 0.05406200 1.0
O O62 1 0.81212400 0.14947900 0.97639300 1.0
O O63 1 0.98127400 0.30999400 0.24693300 1.0
O O64 1 0.98425800 0.31555800 0.94593800 1.0
O O65 1 0.57344100 0.51449600 0.83520500 1.0
O O66 1 0.79696800 0.29776500 0.73224700 1.0
O O67 1 0.75306700 0.01872600 0.69000600 1.0
O O68 1 0.23224700 0.79776500 0.29696800 1.0
O O69 1 0.98550400 0.92655900 0.66479500 1.0
O O70 1 0.68444200 0.05406200 0.01574200 1.0
O O71 1 0.69000600 0.75306700 0.01872600 1.0
O O72 1 0.53254400 0.92018200 0.71854600 1.0
O O73 1 0.71854600 0.53254400 0.92018200 1.0
O O74 1 0.81555800 0.48425800 0.44593800 1.0
O O75 1 0.42655900 0.48550400 0.16479500 1.0
O O76 1 0.68787600 0.52360700 0.35052100 1.0
O O77 1 0.42018200 0.03254400 0.21854600 1.0
O O78 1 0.01872600 0.69000600 0.75306700 1.0
O O79 1 0.55406200 0.18444200 0.51574200 1.0
O O80 1 0.02360700 0.18787600 0.85052100 1.0
O O81 1 0.44593800 0.81555800 0.48425800 1.0
O O82 1 0.28145400 0.46745600 0.07981800 1.0
O O83 1 0.51872600 0.25306700 0.19000600 1.0
O O84 1 0.47639300 0.64947900 0.31212400 1.0
O O85 1 0.31555800 0.94593800 0.98425800 1.0
O O86 1 0.52360700 0.35052100 0.68787600 1.0
O O87 1 0.48127400 0.74693300 0.80999400 1.0
O O88 1 0.70303200 0.76775300 0.20223500 1.0
O O89 1 0.18444200 0.51574200 0.55406200 1.0
O O90 1 0.07981800 0.28145400 0.46745600 1.0
O O91 1 0.35052100 0.68787600 0.52360700 1.0
O O92 1 0.07344100 0.33520500 0.01449600 1.0
O O93 1 0.16479500 0.42655900 0.48550400 1.0
O O94 1 0.30999400 0.24693300 0.98127400 1.0
O O95 1 0.96745600 0.78145400 0.57981800 1.0
O O96 1 0.31212400 0.47639300 0.64947900 1.0
O O97 1 0.64947900 0.31212400 0.47639300 1.0
O O98 1 0.29696800 0.23224700 0.79776500 1.0
O O99 1 0.76775300 0.20223500 0.70303200 1.0
O O100 1 0.14947900 0.97639300 0.81212400 1.0
O O101 1 0.01449600 0.07344100 0.33520500 1.0
O O102 1 0.57981800 0.96745600 0.78145400 1.0
O O103 1 0.80999400 0.48127400 0.74693300 1.0
O O104 1 0.19000600 0.51872600 0.25306700 1.0
O O105 1 0.48550400 0.16479500 0.42655900 1.0
O O106 1 0.85052100 0.02360700 0.18787600 1.0
O O107 1 0.20223500 0.70303200 0.76775300 1.0
O O108 1 0.79776500 0.29696800 0.23224700 1.0
O O109 1 0.92018200 0.71854600 0.53254400 1.0
O O110 1 0.20303200 0.70223500 0.26775300 1.0
O O111 1 0.33520500 0.01449600 0.07344100 1.0
O O112 1 0.05406200 0.01574200 0.68444200 1.0
O O113 1 0.94593800 0.98425800 0.31555800 1.0
O O114 1 0.21854600 0.42018200 0.03254400 1.0
O O115 1 0.48425800 0.44593800 0.81555800 1.0
O O116 1 0.97639300 0.81212400 0.14947900 1.0
O O117 1 0.73224700 0.79696800 0.29776500 1.0
