Fe3P8H26NO36
高熵材料 HEAMP-ID: mp-743549 · 空间群: C2/c (#15)
基础信息
化学式
Fe3P8H26NO36
MP-ID
mp-743549
元素数
5
位点数
148
密度
2.3318
g/cm³
体积
1,469.17
ų
晶胞参数 a
9.9001
Å
晶胞参数 b
9.9001
Å
晶胞参数 c
16.9525
Å
α 角
88.96
°
β 角
88.96
°
γ 角
62.18
°
空间群
C2/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 10.44 | 8.4762 | 1.7 | (1,1,-2,0) |
| 10.44 | 8.4744 | 100.0 | (0,0,0,2) |
| 11.32 | 7.8136 | 13.6 | (1,0,-1,1) |
| 17.35 | 5.1122 | 2.7 | (1,-1,0,0) |
| 18.60 | 4.7715 | 5.4 | (2,1,-3,1) |
| 18.78 | 4.7243 | 1.5 | (2,1,-3,-1) |
| 20.29 | 4.3776 | 3.2 | (2,0,-2,0) |
| 20.29 | 4.3774 | 3.2 | (1,-1,0,2) |
| 20.63 | 4.3063 | 3.4 | (2,1,-3,2) |
| 20.96 | 4.2375 | 6.8 | (2,1,-3,-2) |
| 20.97 | 4.2372 | 2.9 | (0,0,0,4) |
| 22.76 | 3.9068 | 8.5 | (2,0,-2,2) |
| 22.97 | 3.8722 | 33.6 | (2,0,-2,-2) |
| 23.27 | 3.8230 | 19.6 | (2,2,-4,2) |
| 23.27 | 3.8225 | 2.3 | (1,1,-2,4) |
| 23.47 | 3.7907 | 11.4 | (1,-1,0,3) |
| 23.67 | 3.7589 | 1.6 | (2,2,-4,-2) |
| 23.67 | 3.7584 | 1.3 | (1,1,-2,-4) |
| 26.68 | 3.3413 | 4.8 | (2,-1,-1,0) |
| 27.18 | 3.2808 | 4.0 | (2,-1,-1,1) |
| 27.46 | 3.2476 | 15.5 | (2,1,-3,4) |
| 27.72 | 3.2182 | 3.1 | (3,2,-5,0) |
| 27.93 | 3.1943 | 5.8 | (3,1,-4,-1) |
| 27.98 | 3.1887 | 25.3 | (2,1,-3,-4) |
能量属性
形成能/原子
-1.59365
eV/atom
能量/原子
-6.23517
eV/atom
凸包距离
0.2429
eV/atom
未修正能量
-5.8095
eV/atom
体积/原子
9.93
ų
c/a 比
1.7124
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
12.8895
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.008770
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 · 0.486
元素家族
Metalloid-Nonmetal
溶质分数
0.514
间隙分数
0.122
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1467
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5333
J/mol·K
Ω 参数
1.7081
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
52.508%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6363
越小混合越稳定
VEC
3.230
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.782
kJ/mol 且负值为放热混合
熵归一化
0.7125
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-743549
参考引用
The crystal structure and related material properties of Fe3P8H26NO36 were obtained from the Materials Project database (MP-ID: mp-743549, 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_Fe3P8H26NO36
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90011795
_cell_length_b 9.90011795
_cell_length_c 16.95250765
_cell_angle_alpha 88.96307732
_cell_angle_beta 88.96307732
_cell_angle_gamma 62.17942881
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3P8H26NO36
_chemical_formula_sum 'Fe6 P16 H52 N2 O72'
_cell_volume 1469.17334866
_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
Fe Fe0 1 0.23454800 0.18032000 0.75638400 1.0
Fe Fe1 1 0.81968000 0.76545200 0.74361600 1.0
Fe Fe2 1 0.76545200 0.81968000 0.24361600 1.0
Fe Fe3 1 0.18032000 0.23454800 0.25638400 1.0
Fe Fe4 1 0.65300700 0.34699300 0.75000000 1.0
Fe Fe5 1 0.34699300 0.65300700 0.25000000 1.0
P P6 1 0.89299000 0.41994500 0.86916300 1.0
P P7 1 0.58005500 0.10701000 0.63083700 1.0
P P8 1 0.10701000 0.58005500 0.13083700 1.0
P P9 1 0.41994500 0.89299000 0.36916300 1.0
P P10 1 0.98299200 0.13194900 0.64755800 1.0
P P11 1 0.86805100 0.01700800 0.85244200 1.0
P P12 1 0.01700800 0.86805100 0.35244200 1.0
P P13 1 0.13194900 0.98299200 0.14755800 1.0
P P14 1 0.48852100 0.86841300 0.85030800 1.0
P P15 1 0.13158700 0.51147900 0.64969200 1.0
P P16 1 0.51147900 0.13158700 0.14969200 1.0
P P17 1 0.86841300 0.48852100 0.35030800 1.0
P P18 1 0.36645900 0.37094800 0.86900300 1.0
P P19 1 0.62905200 0.63354100 0.63099700 1.0
P P20 1 0.63354100 0.62905200 0.13099700 1.0
P P21 1 0.37094800 0.36645900 0.36900300 1.0
H H22 1 0.48599000 0.14960700 0.01939100 1.0
H H23 1 0.85039300 0.51401000 0.48060900 1.0
H H24 1 0.51401000 0.85039300 0.98060900 1.0
H H25 1 0.14960700 0.48599000 0.51939100 1.0
H H26 1 0.83790600 0.97678200 0.65118700 1.0
H H27 1 0.02321800 0.16209400 0.84881300 1.0
H H28 1 0.16209400 0.02321800 0.34881300 1.0
H H29 1 0.97678200 0.83790600 0.15118700 1.0
H H30 1 0.91272400 0.21507900 0.52037600 1.0
H H31 1 0.78492100 0.08727600 0.97962400 1.0
H H32 1 0.08727600 0.78492100 0.47962400 1.0
H H33 1 0.21507900 0.91272400 0.02037600 1.0
H H34 1 0.24805100 0.22047700 0.95588900 1.0
H H35 1 0.77952300 0.75194900 0.54411100 1.0
H H36 1 0.75194900 0.77952300 0.04411100 1.0
H H37 1 0.22047700 0.24805100 0.45588900 1.0
H H38 1 0.60337200 0.61027200 0.84416100 1.0
H H39 1 0.38972800 0.39662800 0.65583900 1.0
H H40 1 0.39662800 0.38972800 0.15583900 1.0
H H41 1 0.61027200 0.60337200 0.34416100 1.0
H H42 1 0.55843300 0.29437700 0.95715900 1.0
H H43 1 0.70562300 0.44156700 0.54284100 1.0
H H44 1 0.44156700 0.70562300 0.04284100 1.0
H H45 1 0.29437700 0.55843300 0.45715900 1.0
H H46 1 0.04506400 0.53523100 0.85558400 1.0
H H47 1 0.46476900 0.95493600 0.64441600 1.0
H H48 1 0.95493600 0.46476900 0.14441600 1.0
H H49 1 0.53523100 0.04506400 0.35558400 1.0
H H50 1 0.16452700 0.86084800 0.82378200 1.0
H H51 1 0.13915200 0.83547300 0.67621800 1.0
H H52 1 0.83547300 0.13915200 0.17621800 1.0
H H53 1 0.86084800 0.16452700 0.32378200 1.0
H H54 1 0.30782500 0.59901700 0.73243500 1.0
H H55 1 0.40098300 0.69217500 0.76756500 1.0
H H56 1 0.69217500 0.40098300 0.26756500 1.0
H H57 1 0.59901700 0.30782500 0.23243500 1.0
H H58 1 0.32309600 0.16619900 0.53078400 1.0
H H59 1 0.83380100 0.67690400 0.96921600 1.0
H H60 1 0.67690400 0.83380100 0.46921600 1.0
H H61 1 0.16619900 0.32309600 0.03078400 1.0
H H62 1 0.11251700 0.18834400 0.53249800 1.0
H H63 1 0.81165600 0.88748300 0.96750200 1.0
H H64 1 0.88748300 0.81165600 0.46750200 1.0
H H65 1 0.18834400 0.11251700 0.03249800 1.0
H H66 1 0.77791700 0.32329500 0.97368900 1.0
H H67 1 0.67670500 0.22208300 0.52631100 1.0
H H68 1 0.22208300 0.67670500 0.02631100 1.0
H H69 1 0.32329500 0.77791700 0.47368900 1.0
H H70 1 0.71685500 0.31007400 0.05701100 1.0
H H71 1 0.68992600 0.28314500 0.44298900 1.0
H H72 1 0.28314500 0.68992600 0.94298900 1.0
H H73 1 0.31007400 0.71685500 0.55701100 1.0
N N74 1 0.29598300 0.70401700 0.75000000 1.0
N N75 1 0.70401700 0.29598300 0.25000000 1.0
O O76 1 0.44846100 0.05830000 0.66473400 1.0
O O77 1 0.94170000 0.55153900 0.83526600 1.0
O O78 1 0.55153900 0.94170000 0.33526600 1.0
O O79 1 0.05830000 0.44846100 0.16473400 1.0
O O80 1 0.03700200 0.26157900 0.83219500 1.0
O O81 1 0.73842100 0.96299800 0.66780500 1.0
O O82 1 0.96299800 0.73842100 0.16780500 1.0
O O83 1 0.26157900 0.03700200 0.33219500 1.0
O O84 1 0.74635200 0.45748800 0.81912700 1.0
O O85 1 0.54251200 0.25364800 0.68087300 1.0
O O86 1 0.25364800 0.54251200 0.18087300 1.0
O O87 1 0.45748800 0.74635200 0.31912700 1.0
O O88 1 0.19702700 0.75008900 0.81445100 1.0
O O89 1 0.24991100 0.80297300 0.68554900 1.0
O O90 1 0.80297300 0.24991100 0.18554900 1.0
O O91 1 0.75008900 0.19702700 0.31445100 1.0
O O92 1 0.73789600 0.16293600 0.82072100 1.0
O O93 1 0.83706400 0.26210400 0.67927900 1.0
O O94 1 0.26210400 0.83706400 0.17927900 1.0
O O95 1 0.16293600 0.73789600 0.32072100 1.0
O O96 1 0.13015600 0.10479500 0.68525900 1.0
O O97 1 0.89520500 0.86984400 0.81474100 1.0
O O98 1 0.86984400 0.89520500 0.31474100 1.0
O O99 1 0.10479500 0.13015600 0.18525900 1.0
O O100 1 0.97146900 0.98538600 0.63431100 1.0
O O101 1 0.01461400 0.02853100 0.86568900 1.0
O O102 1 0.02853100 0.01461400 0.36568900 1.0
O O103 1 0.98538600 0.97146900 0.13431100 1.0
O O104 1 0.00249100 0.18992900 0.55587700 1.0
O O105 1 0.81007100 0.99750900 0.94412300 1.0
O O106 1 0.99750900 0.81007100 0.44412300 1.0
O O107 1 0.18992900 0.00249100 0.05587700 1.0
O O108 1 0.14529300 0.36594800 0.68755600 1.0
O O109 1 0.63405200 0.85470700 0.81244400 1.0
O O110 1 0.85470700 0.63405200 0.31244400 1.0
O O111 1 0.36594800 0.14529300 0.18755600 1.0
O O112 1 0.33992700 0.97157400 0.80848600 1.0
O O113 1 0.02842600 0.66007300 0.69151400 1.0
O O114 1 0.66007300 0.02842600 0.19151400 1.0
O O115 1 0.97157400 0.33992700 0.30848600 1.0
O O116 1 0.46704300 0.92869800 0.93788600 1.0
O O117 1 0.07130200 0.53295700 0.56211400 1.0
O O118 1 0.53295700 0.07130200 0.06211400 1.0
O O119 1 0.92869800 0.46704300 0.43788600 1.0
O O120 1 0.50035800 0.70279100 0.85749900 1.0
O O121 1 0.29720900 0.49964200 0.64250100 1.0
O O122 1 0.49964200 0.29720900 0.14250100 1.0
O O123 1 0.70279100 0.50035800 0.35749900 1.0
O O124 1 0.34097600 0.24805400 0.82607300 1.0
O O125 1 0.75194600 0.65902400 0.67392700 1.0
O O126 1 0.65902400 0.75194600 0.17392700 1.0
O O127 1 0.24805400 0.34097600 0.32607300 1.0
O O128 1 0.46255100 0.42816300 0.81946000 1.0
O O129 1 0.57183700 0.53744900 0.68054000 1.0
O O130 1 0.53744900 0.57183700 0.18054000 1.0
O O131 1 0.42816300 0.46255100 0.31946000 1.0
O O132 1 0.47009000 0.27681400 0.94417800 1.0
O O133 1 0.72318600 0.52991000 0.55582200 1.0
O O134 1 0.52991000 0.72318600 0.05582200 1.0
O O135 1 0.27681400 0.47009000 0.44417800 1.0
O O136 1 0.21641400 0.49457700 0.90059200 1.0
O O137 1 0.50542300 0.78358600 0.59940800 1.0
O O138 1 0.78358600 0.50542300 0.09940800 1.0
O O139 1 0.49457700 0.21641400 0.40059200 1.0
O O140 1 0.23465200 0.17876500 0.50049200 1.0
O O141 1 0.82123500 0.76534800 0.99950800 1.0
O O142 1 0.76534800 0.82123500 0.49950800 1.0
O O143 1 0.17876500 0.23465200 0.00049200 1.0
O O144 1 0.72524500 0.27361000 0.00259100 1.0
O O145 1 0.72639000 0.27475500 0.49740900 1.0
O O146 1 0.27475500 0.72639000 0.99740900 1.0
O O147 1 0.27361000 0.72524500 0.50259100 1.0
