Sr3Fe2(HO)12
高熵材料 HEAMP-ID: mp-744565 · 空间群: Ia-3d (#230)
基础信息
化学式
Sr3Fe2(HO)12
MP-ID
mp-744565
元素数
4
位点数
116
密度
2.4991
g/cm³
体积
1,537.91
ų
晶胞参数 a
12.5946
Å
晶胞参数 b
12.5946
Å
晶胞参数 c
12.5946
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Ia-3d
点群
m-3m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 14.92 | 5.9372 | 100.0 | (1,1,0) |
| 17.25 | 5.1417 | 46.1 | (2,0,0) |
| 22.88 | 3.8868 | 76.2 | (2,1,0) |
| 24.48 | 3.6358 | 33.9 | (2,2,-2) |
| 27.43 | 3.2519 | 88.0 | (3,1,-1) |
| 28.79 | 3.1006 | 2.5 | (2,1,1) |
| 30.10 | 2.9686 | 69.7 | (2,2,0) |
| 33.76 | 2.6552 | 23.4 | (3,2,-1) |
| 38.15 | 2.3592 | 20.6 | (3,2,0) |
| 39.18 | 2.2995 | 2.7 | (4,2,-2) |
| 40.19 | 2.2440 | 3.2 | (4,1,0) |
| 42.14 | 2.1443 | 8.2 | (4,2,-1) |
| 43.09 | 2.0991 | 2.8 | (2,2,2) |
| 44.03 | 2.0567 | 4.6 | (3,2,1) |
| 44.95 | 2.0168 | 20.2 | (5,1,-1) |
| 45.85 | 1.9791 | 43.8 | (4,1,1) |
| 46.74 | 1.9434 | 52.7 | (4,2,0) |
| 49.34 | 1.8470 | 14.0 | (5,1,0) |
| 50.18 | 1.8179 | 14.2 | (4,4,-4) |
| 52.66 | 1.7382 | 10.8 | (4,2,1) |
| 54.26 | 1.6906 | 3.0 | (4,3,0) |
| 55.83 | 1.6467 | 7.7 | (5,2,0) |
| 56.61 | 1.6260 | 13.5 | (6,2,-2) |
| 58.14 | 1.5868 | 20.9 | (5,3,-1) |
能量属性
形成能/原子
-0.66179
eV/atom
能量/原子
-4.87334
eV/atom
凸包距离
1.1241
eV/atom
未修正能量
-4.4335
eV/atom
体积/原子
13.26
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
56.3209
μB
磁有序
FM
磁性位点数
56
磁化强度/体积
0.036620
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
H · 0.414
元素家族
Alkali-AlkEarth
溶质分数
0.586
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
1.1494
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5559
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
82.180%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8240
越小混合越稳定
VEC
2.828
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.8291
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-744565
参考引用
The crystal structure and related material properties of Sr3Fe2(HO)12 were obtained from the Materials Project database (MP-ID: mp-744565, 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_Sr3Fe2(HO)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.59460225
_cell_length_b 12.59460225
_cell_length_c 12.59460225
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Fe2(HO)12
_chemical_formula_sum 'Sr12 Fe8 H48 O48'
_cell_volume 1537.91197701
_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
Sr Sr0 1 0.12500000 0.37500000 0.75000000 1.0
Sr Sr1 1 0.37500000 0.12500000 0.25000000 1.0
Sr Sr2 1 0.37500000 0.75000000 0.12500000 1.0
Sr Sr3 1 0.12500000 0.25000000 0.37500000 1.0
Sr Sr4 1 0.75000000 0.12500000 0.37500000 1.0
Sr Sr5 1 0.25000000 0.37500000 0.12500000 1.0
Sr Sr6 1 0.87500000 0.62500000 0.25000000 1.0
Sr Sr7 1 0.62500000 0.87500000 0.75000000 1.0
Sr Sr8 1 0.62500000 0.25000000 0.87500000 1.0
Sr Sr9 1 0.87500000 0.75000000 0.62500000 1.0
Sr Sr10 1 0.25000000 0.87500000 0.62500000 1.0
Sr Sr11 1 0.75000000 0.62500000 0.87500000 1.0
Fe Fe12 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe16 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe17 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe18 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe19 1 0.00000000 0.00000000 0.00000000 1.0
H H20 1 0.03407100 0.82004100 0.25515300 1.0
H H21 1 0.06488900 0.77891800 0.24484700 1.0
H H22 1 0.43511100 0.67995900 0.71402900 1.0
H H23 1 0.46592900 0.72108200 0.78597100 1.0
H H24 1 0.82004100 0.25515300 0.03407100 1.0
H H25 1 0.77891800 0.24484700 0.06488900 1.0
H H26 1 0.67995900 0.71402900 0.43511100 1.0
H H27 1 0.72108200 0.78597100 0.46592900 1.0
H H28 1 0.25515300 0.03407100 0.82004100 1.0
H H29 1 0.24484700 0.06488900 0.77891800 1.0
H H30 1 0.71402900 0.43511100 0.67995900 1.0
H H31 1 0.78597100 0.46592900 0.72108200 1.0
H H32 1 0.96592900 0.17995900 0.74484700 1.0
H H33 1 0.93511100 0.22108200 0.75515300 1.0
H H34 1 0.56488900 0.32004100 0.28597100 1.0
H H35 1 0.53407100 0.27891800 0.21402900 1.0
H H36 1 0.17995900 0.74484700 0.96592900 1.0
H H37 1 0.22108200 0.75515300 0.93511100 1.0
H H38 1 0.32004100 0.28597100 0.56488900 1.0
H H39 1 0.27891800 0.21402900 0.53407100 1.0
H H40 1 0.74484700 0.96592900 0.17995900 1.0
H H41 1 0.75515300 0.93511100 0.22108200 1.0
H H42 1 0.28597100 0.56488900 0.32004100 1.0
H H43 1 0.21402900 0.53407100 0.27891800 1.0
H H44 1 0.53407100 0.75515300 0.32004100 1.0
H H45 1 0.56488900 0.74484700 0.27891800 1.0
H H46 1 0.93511100 0.21402900 0.17995900 1.0
H H47 1 0.96592900 0.28597100 0.22108200 1.0
H H48 1 0.32004100 0.53407100 0.75515300 1.0
H H49 1 0.27891800 0.56488900 0.74484700 1.0
H H50 1 0.17995900 0.93511100 0.21402900 1.0
H H51 1 0.22108200 0.96592900 0.28597100 1.0
H H52 1 0.75515300 0.32004100 0.53407100 1.0
H H53 1 0.74484700 0.27891800 0.56488900 1.0
H H54 1 0.21402900 0.17995900 0.93511100 1.0
H H55 1 0.28597100 0.22108200 0.96592900 1.0
H H56 1 0.46592900 0.24484700 0.67995900 1.0
H H57 1 0.43511100 0.25515300 0.72108200 1.0
H H58 1 0.06488900 0.78597100 0.82004100 1.0
H H59 1 0.03407100 0.71402900 0.77891800 1.0
H H60 1 0.67995900 0.46592900 0.24484700 1.0
H H61 1 0.72108200 0.43511100 0.25515300 1.0
H H62 1 0.82004100 0.06488900 0.78597100 1.0
H H63 1 0.77891800 0.03407100 0.71402900 1.0
H H64 1 0.24484700 0.67995900 0.46592900 1.0
H H65 1 0.25515300 0.72108200 0.43511100 1.0
H H66 1 0.78597100 0.82004100 0.06488900 1.0
H H67 1 0.71402900 0.77891800 0.03407100 1.0
O O68 1 0.99329100 0.94140400 0.61344100 1.0
O O69 1 0.82796300 0.37985000 0.88655900 1.0
O O70 1 0.67203700 0.55859600 0.55188700 1.0
O O71 1 0.50670900 0.12015000 0.94811300 1.0
O O72 1 0.94140400 0.61344100 0.99329100 1.0
O O73 1 0.37985000 0.88655900 0.82796300 1.0
O O74 1 0.55859600 0.55188700 0.67203700 1.0
O O75 1 0.12015000 0.94811300 0.50670900 1.0
O O76 1 0.61344100 0.99329100 0.94140400 1.0
O O77 1 0.88655900 0.82796300 0.37985000 1.0
O O78 1 0.55188700 0.67203700 0.55859600 1.0
O O79 1 0.94811300 0.50670900 0.12015000 1.0
O O80 1 0.00670900 0.05859600 0.38655900 1.0
O O81 1 0.17203700 0.62015000 0.11344100 1.0
O O82 1 0.32796300 0.44140400 0.44811300 1.0
O O83 1 0.49329100 0.87985000 0.05188700 1.0
O O84 1 0.05859600 0.38655900 0.00670900 1.0
O O85 1 0.62015000 0.11344100 0.17203700 1.0
O O86 1 0.44140400 0.44811300 0.32796300 1.0
O O87 1 0.87985000 0.05188700 0.49329100 1.0
O O88 1 0.38655900 0.00670900 0.05859600 1.0
O O89 1 0.11344100 0.17203700 0.62015000 1.0
O O90 1 0.44811300 0.32796300 0.44140400 1.0
O O91 1 0.05188700 0.49329100 0.87985000 1.0
O O92 1 0.49329100 0.11344100 0.44140400 1.0
O O93 1 0.32796300 0.38655900 0.87985000 1.0
O O94 1 0.17203700 0.05188700 0.05859600 1.0
O O95 1 0.00670900 0.44811300 0.62015000 1.0
O O96 1 0.44140400 0.49329100 0.11344100 1.0
O O97 1 0.87985000 0.32796300 0.38655900 1.0
O O98 1 0.05859600 0.17203700 0.05188700 1.0
O O99 1 0.62015000 0.00670900 0.44811300 1.0
O O100 1 0.11344100 0.44140400 0.49329100 1.0
O O101 1 0.38655900 0.87985000 0.32796300 1.0
O O102 1 0.05188700 0.05859600 0.17203700 1.0
O O103 1 0.44811300 0.62015000 0.00670900 1.0
O O104 1 0.50670900 0.88655900 0.55859600 1.0
O O105 1 0.67203700 0.61344100 0.12015000 1.0
O O106 1 0.82796300 0.94811300 0.94140400 1.0
O O107 1 0.99329100 0.55188700 0.37985000 1.0
O O108 1 0.55859600 0.50670900 0.88655900 1.0
O O109 1 0.12015000 0.67203700 0.61344100 1.0
O O110 1 0.94140400 0.82796300 0.94811300 1.0
O O111 1 0.37985000 0.99329100 0.55188700 1.0
O O112 1 0.88655900 0.55859600 0.50670900 1.0
O O113 1 0.61344100 0.12015000 0.67203700 1.0
O O114 1 0.94811300 0.94140400 0.82796300 1.0
O O115 1 0.55188700 0.37985000 0.99329100 1.0
