基础信息
化学式
Sr16Fe16O41
MP-ID
mp-698682
元素数
3
位点数
73
密度
4.8776
g/cm³
体积
1,004.79
ų
晶胞参数 a
5.6199
Å
晶胞参数 b
5.6201
Å
晶胞参数 c
36.7748
Å
α 角
86.06
°
β 角
86.04
°
γ 角
60.21
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 4.82 | 18.3291 | 2.5 | (0,0,0,2) |
| 16.93 | 5.2369 | 2.3 | (0,0,0,7) |
| 18.66 | 4.7559 | 1.8 | (1,1,-2,-1) |
| 19.34 | 4.5905 | 4.1 | (1,0,-1,3) |
| 19.34 | 4.5899 | 4.1 | (0,1,-1,3) |
| 20.24 | 4.3871 | 2.1 | (1,1,-2,-3) |
| 21.82 | 4.0731 | 1.9 | (0,0,0,9) |
| 22.30 | 3.9862 | 1.8 | (0,1,-1,-5) |
| 22.31 | 3.9851 | 1.2 | (1,0,-1,-5) |
| 22.49 | 3.9533 | 4.0 | (1,1,-2,6) |
| 31.74 | 2.8188 | 100.0 | (1,-1,0,0) |
| 31.76 | 2.8178 | 98.4 | (1,1,-2,-10) |
| 31.85 | 2.8100 | 88.9 | (1,2,-3,1) |
| 31.85 | 2.8099 | 91.5 | (2,1,-3,1) |
| 31.92 | 2.8039 | 87.4 | (1,0,-1,11) |
| 31.92 | 2.8033 | 90.0 | (0,1,-1,11) |
| 39.20 | 2.2980 | 15.6 | (2,2,-4,-4) |
| 39.25 | 2.2952 | 15.6 | (2,0,-2,6) |
| 39.26 | 2.2950 | 15.6 | (0,2,-2,6) |
| 39.33 | 2.2911 | 14.3 | (0,0,0,16) |
| 45.51 | 1.9931 | 63.9 | (0,2,-2,-10) |
| 45.52 | 1.9926 | 63.3 | (2,0,-2,-10) |
| 45.91 | 1.9766 | 64.4 | (2,2,-4,12) |
| 56.58 | 1.6266 | 16.7 | (2,3,-5,-9) |
能量属性
形成能/原子
-2.24488
eV/atom
能量/原子
-7.25126
eV/atom
凸包距离
0.1118
eV/atom
未修正能量
-6.3710
eV/atom
体积/原子
13.76
ų
c/a 比
6.5436
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
77.7443
μB
磁有序
FM
磁性位点数
25
磁化强度/体积
0.077370
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 · 0.562
元素家族
N/A
溶质分数
0.438
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.393
家族
O-rich Multi-Component
基质元素
O · 0.562
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-698682
参考引用
The crystal structure and related material properties of Sr16Fe16O41 were obtained from the Materials Project database (MP-ID: mp-698682, 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_Sr16Fe16O41
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61993700
_cell_length_b 5.62012875
_cell_length_c 36.77478866
_cell_angle_alpha 86.06014116
_cell_angle_beta 86.04391974
_cell_angle_gamma 60.20608129
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr16Fe16O41
_chemical_formula_sum 'Sr16 Fe16 O41'
_cell_volume 1004.79372382
_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
Sr Sr0 1 0.37588000 0.37514900 0.87159500 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr2 1 0.68664900 0.68996600 0.93681600 1.0
Sr Sr3 1 0.62412000 0.62485100 0.12840500 1.0
Sr Sr4 1 0.31335100 0.31003400 0.06318400 1.0
Sr Sr5 1 0.24472100 0.25608600 0.24692800 1.0
Sr Sr6 1 0.93142900 0.94286100 0.19057500 1.0
Sr Sr7 1 0.87789400 0.87394600 0.37417400 1.0
Sr Sr8 1 0.56237700 0.56349300 0.30904700 1.0
Sr Sr9 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr10 1 0.12210600 0.12605400 0.62582600 1.0
Sr Sr11 1 0.18769300 0.18784000 0.43686100 1.0
Sr Sr12 1 0.81230700 0.81216000 0.56313900 1.0
Sr Sr13 1 0.75527900 0.74391400 0.75307200 1.0
Sr Sr14 1 0.43762300 0.43650700 0.69095300 1.0
Sr Sr15 1 0.06857100 0.05713900 0.80942500 1.0
Fe Fe16 1 0.70016300 0.75375200 0.84082000 1.0
Fe Fe17 1 0.33086600 0.37193600 0.96584400 1.0
Fe Fe18 1 0.04340000 0.00529300 0.90823900 1.0
Fe Fe19 1 0.66913400 0.62806400 0.03415600 1.0
Fe Fe20 1 0.95660000 0.99470700 0.09176100 1.0
Fe Fe21 1 0.29983700 0.24624800 0.15918000 1.0
Fe Fe22 1 0.59905300 0.58841200 0.21876400 1.0
Fe Fe23 1 0.94105500 0.88775500 0.27835900 1.0
Fe Fe24 1 0.19200000 0.23121300 0.34569500 1.0
Fe Fe25 1 0.55768100 0.51940200 0.40324200 1.0
Fe Fe26 1 0.81634200 0.85637400 0.47108900 1.0
Fe Fe27 1 0.18365800 0.14362600 0.52891100 1.0
Fe Fe28 1 0.44231900 0.48059800 0.59675800 1.0
Fe Fe29 1 0.05894500 0.11224500 0.72164100 1.0
Fe Fe30 1 0.80800000 0.76878700 0.65430500 1.0
Fe Fe31 1 0.40094700 0.41158800 0.78123600 1.0
O O32 1 0.68808100 0.18520500 0.93775800 1.0
O O33 1 0.87405600 0.87805300 0.87456500 1.0
O O34 1 0.18559500 0.18578800 0.93852200 1.0
O O35 1 0.18546700 0.69009200 0.93762500 1.0
O O36 1 0.31191900 0.81479500 0.06224200 1.0
O O37 1 0.37130900 0.88864200 0.87576200 1.0
O O38 1 0.50000000 0.50000000 0.00000000 1.0
O O39 1 0.81440500 0.81421200 0.06147800 1.0
O O40 1 0.81453300 0.30990800 0.06237500 1.0
O O41 1 0.00000000 0.50000000 0.00000000 1.0
O O42 1 0.94037100 0.45519900 0.18612800 1.0
O O43 1 0.12594400 0.12194700 0.12543500 1.0
O O44 1 0.42263400 0.46768200 0.18118700 1.0
O O45 1 0.45074700 0.93852300 0.19027700 1.0
O O46 1 0.62869100 0.11135800 0.12423800 1.0
O O47 1 0.73217300 0.24732700 0.25156200 1.0
O O48 1 0.71934500 0.76524000 0.25649200 1.0
O O49 1 0.06535200 0.06129000 0.31219800 1.0
O O50 1 0.07624200 0.55890700 0.31337800 1.0
O O51 1 0.24850000 0.73691100 0.24739100 1.0
O O52 1 0.37274300 0.87617100 0.37526100 1.0
O O53 1 0.37322400 0.37242700 0.37609400 1.0
O O54 1 0.68629900 0.68767200 0.43748300 1.0
O O55 1 0.68749400 0.18820600 0.43766600 1.0
O O56 1 0.87792300 0.37262800 0.37527600 1.0
O O57 1 0.00000000 0.50000000 0.50000000 1.0
O O58 1 0.00000000 0.00000000 0.50000000 1.0
O O59 1 0.31370100 0.31232800 0.56251700 1.0
O O60 1 0.62725700 0.12382900 0.62473900 1.0
O O61 1 0.50000000 0.00000000 0.50000000 1.0
O O62 1 0.31250600 0.81179400 0.56233400 1.0
O O63 1 0.62677600 0.62757300 0.62390600 1.0
O O64 1 0.93464800 0.93871000 0.68780200 1.0
O O65 1 0.12207700 0.62737200 0.62472400 1.0
O O66 1 0.26782700 0.75267300 0.74843800 1.0
O O67 1 0.05962900 0.54480100 0.81387200 1.0
O O68 1 0.92375800 0.44109300 0.68662200 1.0
O O69 1 0.28065500 0.23476000 0.74350800 1.0
O O70 1 0.57736600 0.53231800 0.81881300 1.0
O O71 1 0.75150000 0.26308900 0.75260900 1.0
O O72 1 0.54925300 0.06147700 0.80972300 1.0
