Rb3Mo4(P2O11)2
高熵材料 HEAMP-ID: mp-559696 · 空间群: P4_32_12 (#96)
基础信息
化学式
Rb3Mo4(P2O11)2
MP-ID
mp-559696
元素数
4
位点数
132
密度
3.5903
g/cm³
体积
2,064.74
ų
晶胞参数 a
10.2768
Å
晶胞参数 b
10.2768
Å
晶胞参数 c
19.5504
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4_32_12
点群
422
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 12.18 | 7.2668 | 22.7 | (1,1,0) |
| 13.00 | 6.8115 | 1.8 | (1,1,1) |
| 15.19 | 5.8319 | 25.0 | (1,1,2) |
| 18.15 | 4.8876 | 14.8 | (0,0,4) |
| 18.29 | 4.8516 | 19.9 | (1,1,3) |
| 19.31 | 4.5959 | 20.2 | (2,1,0) |
| 19.52 | 4.5483 | 3.8 | (2,0,2) |
| 19.84 | 4.4739 | 51.9 | (2,1,1) |
| 20.12 | 4.4138 | 37.9 | (1,0,4) |
| 21.36 | 4.1591 | 3.2 | (2,1,2) |
| 21.92 | 4.0556 | 4.5 | (1,1,4) |
| 22.03 | 4.0350 | 5.4 | (2,0,3) |
| 23.69 | 3.7558 | 11.8 | (2,1,3) |
| 24.36 | 3.6545 | 4.5 | (1,0,5) |
| 25.15 | 3.5414 | 9.6 | (2,0,4) |
| 25.88 | 3.4433 | 43.3 | (1,1,5) |
| 26.17 | 3.4057 | 3.6 | (2,2,2) |
| 26.62 | 3.3482 | 2.1 | (2,1,4) |
| 27.45 | 3.2498 | 2.3 | (3,1,0) |
| 27.83 | 3.2058 | 100.0 | (3,1,1) |
| 28.12 | 3.1735 | 81.9 | (2,2,3) |
| 28.69 | 3.1116 | 4.0 | (2,0,5) |
| 28.95 | 3.0838 | 71.0 | (3,1,2) |
| 30.01 | 2.9781 | 8.9 | (2,1,5) |
能量属性
形成能/原子
-2.40456
eV/atom
能量/原子
-7.76338
eV/atom
凸包距离
0.0088
eV/atom
未修正能量
-6.9173
eV/atom
体积/原子
15.64
ų
c/a 比
1.9024
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
12.3790
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.006000
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 · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
间隙分数
0.121
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9999
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.3129
J/mol·K
Ω 参数
7.8659
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
58.300%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8457
越小混合越稳定
VEC
4.091
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.480
kJ/mol 且负值为放热混合
熵归一化
0.7213
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-559696
参考引用
The crystal structure and related material properties of Rb3Mo4(P2O11)2 were obtained from the Materials Project database (MP-ID: mp-559696, 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_Rb3Mo4(P2O11)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.27674700
_cell_length_b 10.27674700
_cell_length_c 19.55035600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Mo4(P2O11)2
_chemical_formula_sum 'Rb12 Mo16 P16 O88'
_cell_volume 2064.74298774
_cell_formula_units_Z 4
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
Rb Rb0 1 0.11300100 0.00779200 0.12306800 1.0
Rb Rb1 1 0.88699900 0.99220800 0.62306800 1.0
Rb Rb2 1 0.50779200 0.38699900 0.37306800 1.0
Rb Rb3 1 0.49220800 0.61300100 0.87306800 1.0
Rb Rb4 1 0.99220800 0.88699900 0.37693200 1.0
Rb Rb5 1 0.00779200 0.11300100 0.87693200 1.0
Rb Rb6 1 0.38699900 0.50779200 0.62693200 1.0
Rb Rb7 1 0.61300100 0.49220800 0.12693200 1.0
Rb Rb8 1 0.79186400 0.79186400 0.00000000 1.0
Rb Rb9 1 0.20813600 0.20813600 0.50000000 1.0
Rb Rb10 1 0.29186400 0.70813600 0.25000000 1.0
Rb Rb11 1 0.70813600 0.29186400 0.75000000 1.0
Mo Mo12 1 0.48288600 0.13583800 0.18876700 1.0
Mo Mo13 1 0.51711400 0.86416200 0.68876700 1.0
Mo Mo14 1 0.63583800 0.01711400 0.43876700 1.0
Mo Mo15 1 0.36416200 0.98288600 0.93876700 1.0
Mo Mo16 1 0.86416200 0.51711400 0.31123300 1.0
Mo Mo17 1 0.13583800 0.48288600 0.81123300 1.0
Mo Mo18 1 0.01711400 0.63583800 0.56123300 1.0
Mo Mo19 1 0.98288600 0.36416200 0.06123300 1.0
Mo Mo20 1 0.74441800 0.89405000 0.18533900 1.0
Mo Mo21 1 0.25558200 0.10595000 0.68533900 1.0
Mo Mo22 1 0.39405000 0.75558200 0.43533900 1.0
Mo Mo23 1 0.60595000 0.24441800 0.93533900 1.0
Mo Mo24 1 0.10595000 0.25558200 0.31466100 1.0
Mo Mo25 1 0.89405000 0.74441800 0.81466100 1.0
Mo Mo26 1 0.75558200 0.39405000 0.56466100 1.0
Mo Mo27 1 0.24441800 0.60595000 0.06466100 1.0
P P28 1 0.73763200 0.15578400 0.08027600 1.0
P P29 1 0.26236800 0.84421600 0.58027600 1.0
P P30 1 0.65578400 0.76236800 0.33027600 1.0
P P31 1 0.34421600 0.23763200 0.83027600 1.0
P P32 1 0.84421600 0.26236800 0.41972400 1.0
P P33 1 0.15578400 0.73763200 0.91972400 1.0
P P34 1 0.76236800 0.65578400 0.66972400 1.0
P P35 1 0.23763200 0.34421600 0.16972400 1.0
P P36 1 0.45456400 0.85586600 0.08999800 1.0
P P37 1 0.54543600 0.14413400 0.58999800 1.0
P P38 1 0.35586600 0.04543600 0.33999800 1.0
P P39 1 0.64413400 0.95456400 0.83999800 1.0
P P40 1 0.14413400 0.54543600 0.41000200 1.0
P P41 1 0.85586600 0.45456400 0.91000200 1.0
P P42 1 0.04543600 0.35586600 0.66000200 1.0
P P43 1 0.95456400 0.64413400 0.16000200 1.0
O O44 1 0.52229200 0.27194000 0.23643000 1.0
O O45 1 0.47770800 0.72806000 0.73643000 1.0
O O46 1 0.77194000 0.97770800 0.48643000 1.0
O O47 1 0.22806000 0.02229200 0.98643000 1.0
O O48 1 0.72806000 0.47770800 0.26357000 1.0
O O49 1 0.27194000 0.52229200 0.76357000 1.0
O O50 1 0.97770800 0.77194000 0.51357000 1.0
O O51 1 0.02229200 0.22806000 0.01357000 1.0
O O52 1 0.61685600 0.01886700 0.21374100 1.0
O O53 1 0.38314400 0.98113300 0.71374100 1.0
O O54 1 0.51886700 0.88314400 0.46374100 1.0
O O55 1 0.48113300 0.11685600 0.96374100 1.0
O O56 1 0.98113300 0.38314400 0.28625900 1.0
O O57 1 0.01886700 0.61685600 0.78625900 1.0
O O58 1 0.88314400 0.51886700 0.53625900 1.0
O O59 1 0.11685600 0.48113300 0.03625900 1.0
O O60 1 0.59814300 0.18394300 0.10647700 1.0
O O61 1 0.40185700 0.81605700 0.60647700 1.0
O O62 1 0.68394300 0.90185700 0.35647700 1.0
O O63 1 0.31605700 0.09814300 0.85647700 1.0
O O64 1 0.81605700 0.40185700 0.39352300 1.0
O O65 1 0.18394300 0.59814300 0.89352300 1.0
O O66 1 0.90185700 0.68394300 0.64352300 1.0
O O67 1 0.09814300 0.31605700 0.14352300 1.0
O O68 1 0.36303800 0.04925600 0.25999000 1.0
O O69 1 0.63696200 0.95074400 0.75999000 1.0
O O70 1 0.54925600 0.13696200 0.50999000 1.0
O O71 1 0.45074400 0.86303800 0.00999000 1.0
O O72 1 0.95074400 0.63696200 0.24001000 1.0
O O73 1 0.04925600 0.36303800 0.74001000 1.0
O O74 1 0.13696200 0.54925600 0.49001000 1.0
O O75 1 0.86303800 0.45074400 0.99001000 1.0
O O76 1 0.32657700 0.23348000 0.14289600 1.0
O O77 1 0.67342300 0.76652000 0.64289600 1.0
O O78 1 0.73348000 0.17342300 0.39289600 1.0
O O79 1 0.26652000 0.82657700 0.89289600 1.0
O O80 1 0.76652000 0.67342300 0.35710400 1.0
O O81 1 0.23348000 0.32657700 0.85710400 1.0
O O82 1 0.17342300 0.73348000 0.60710400 1.0
O O83 1 0.82657700 0.26652000 0.10710400 1.0
O O84 1 0.40874700 0.98368700 0.12303200 1.0
O O85 1 0.59125300 0.01631300 0.62303200 1.0
O O86 1 0.48368700 0.09125300 0.37303200 1.0
O O87 1 0.51631300 0.90874700 0.87303200 1.0
O O88 1 0.01631300 0.59125300 0.37696800 1.0
O O89 1 0.98368700 0.40874700 0.87696800 1.0
O O90 1 0.09125300 0.48368700 0.62696800 1.0
O O91 1 0.90874700 0.51631300 0.12696800 1.0
O O92 1 0.87422900 0.93344700 0.23675200 1.0
O O93 1 0.12577100 0.06655300 0.73675200 1.0
O O94 1 0.43344700 0.62577100 0.48675200 1.0
O O95 1 0.56655300 0.37422900 0.98675200 1.0
O O96 1 0.06655300 0.12577100 0.26324800 1.0
O O97 1 0.93344700 0.87422900 0.76324800 1.0
O O98 1 0.62577100 0.43344700 0.51324800 1.0
O O99 1 0.37422900 0.56655300 0.01324800 1.0
O O100 1 0.65607800 0.76287800 0.25059300 1.0
O O101 1 0.34392200 0.23712200 0.75059300 1.0
O O102 1 0.26287800 0.84392200 0.50059300 1.0
O O103 1 0.73712200 0.15607800 0.00059300 1.0
O O104 1 0.23712200 0.34392200 0.24940700 1.0
O O105 1 0.76287800 0.65607800 0.74940700 1.0
O O106 1 0.84392200 0.26287800 0.49940700 1.0
O O107 1 0.15607800 0.73712200 0.99940700 1.0
O O108 1 0.85545400 0.75121400 0.13620100 1.0
O O109 1 0.14454600 0.24878600 0.63620100 1.0
O O110 1 0.25121400 0.64454600 0.38620100 1.0
O O111 1 0.74878600 0.35545400 0.88620100 1.0
O O112 1 0.24878600 0.14454600 0.36379900 1.0
O O113 1 0.75121400 0.85545400 0.86379900 1.0
O O114 1 0.64454600 0.25121400 0.61379900 1.0
O O115 1 0.35545400 0.74878600 0.11379900 1.0
O O116 1 0.79023400 0.01978200 0.10316400 1.0
O O117 1 0.20976600 0.98021800 0.60316400 1.0
O O118 1 0.51978200 0.70976600 0.35316400 1.0
O O119 1 0.48021800 0.29023400 0.85316400 1.0
O O120 1 0.98021800 0.20976600 0.39683600 1.0
O O121 1 0.01978200 0.79023400 0.89683600 1.0
O O122 1 0.70976600 0.51978200 0.64683600 1.0
O O123 1 0.29023400 0.48021800 0.14683600 1.0
O O124 1 0.59363400 0.81588600 0.11196000 1.0
O O125 1 0.40636600 0.18411400 0.61196000 1.0
O O126 1 0.31588600 0.90636600 0.36196000 1.0
O O127 1 0.68411400 0.09363400 0.86196000 1.0
O O128 1 0.18411400 0.40636600 0.38804000 1.0
O O129 1 0.81588600 0.59363400 0.88804000 1.0
O O130 1 0.90636600 0.31588600 0.63804000 1.0
O O131 1 0.09363400 0.68411400 0.13804000 1.0
