基础信息
化学式
Sr24Fe16O55
MP-ID
mp-773104
元素数
3
位点数
95
密度
5.1511
g/cm³
体积
1,249.60
ų
晶胞参数 a
11.9293
Å
晶胞参数 b
11.9293
Å
晶胞参数 c
11.0687
Å
α 角
76.59
°
β 角
76.59
°
γ 角
117.51
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.41229
eV/atom
能量/原子
-7.13099
eV/atom
凸包距离
0.0003
eV/atom
未修正能量
-6.3533
eV/atom
体积/原子
13.15
ų
c/a 比
0.9279
X 射线衍射 (XRD) · Cu Kα · λ=1.5406 Å
衍射图谱（强度归一化至 100）
横轴 2θ (°)，纵轴相对强度
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.67 | 10.1907 | 8.1 | (1,-1,0) |
| 17.39 | 5.0954 | 7.7 | (2,-2,0) |
| 23.14 | 3.8403 | 2.6 | (1,0,-2) |
| 23.14 | 3.8403 | 2.6 | (2,1,2) |
| 26.21 | 3.3969 | 8.7 | (3,-3,0) |
| 26.28 | 3.3891 | 1.8 | (2,-1,-2) |
| 26.28 | 3.3891 | 1.8 | (3,0,2) |
| 31.68 | 2.8219 | 100.0 | (3,-2,-2) |
| 31.68 | 2.8219 | 100.0 | (4,-1,2) |
| 32.35 | 2.7651 | 65.6 | (2,2,0) |
| 32.35 | 2.7650 | 65.6 | (1,1,4) |
| 35.20 | 2.5477 | 2.1 | (4,-4,0) |
| 36.96 | 2.4303 | 1.2 | (4,0,0) |
| 36.96 | 2.4302 | 1.2 | (3,-1,4) |
| 38.52 | 2.3354 | 7.1 | (4,-3,-2) |
| 38.52 | 2.3353 | 7.1 | (5,-2,2) |
| 42.10 | 2.1445 | 23.1 | (5,-1,0) |
| 42.10 | 2.1444 | 23.1 | (4,-2,4) |
| 44.41 | 2.0381 | 29.8 | (5,-5,0) |
| 46.29 | 1.9597 | 4.9 | (5,-4,-2) |
| 46.29 | 1.9597 | 4.9 | (6,-3,2) |
| 46.40 | 1.9552 | 41.7 | (1,1,-4) |
| 46.41 | 1.9552 | 41.7 | (3,3,4) |
| 48.55 | 1.8736 | 1.8 | (6,-2,0) |
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
66.0019
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.052820
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 · 0.579
元素家族
Metalloid-Nonmetal
溶质分数
0.421
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
0.9640
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.0147
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
55.752%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0920
越小混合越稳定
VEC
4.168
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
0.8775
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-773104
参考引用
The crystal structure and related material properties of Sr24Fe16O55 were obtained from the Materials Project database (MP-ID: mp-773104, 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_Sr24Fe16O55
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.92926253
_cell_length_b 11.92926253
_cell_length_c 11.06873282
_cell_angle_alpha 76.58739133
_cell_angle_beta 76.58739133
_cell_angle_gamma 117.50833022
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr24Fe16O55
_chemical_formula_sum 'Sr24 Fe16 O55'
_cell_volume 1249.60305650
_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 0.25908700 0.25908700 0.87047500 1.0
Sr Sr1 1 0.06840100 0.43494100 0.87447100 1.0
Sr Sr2 1 0.00012400 0.00012400 0.74076800 1.0
Sr Sr3 1 0.43494100 0.06840100 0.87447100 1.0
Sr Sr4 1 0.81708900 0.18328900 0.74876500 1.0
Sr Sr5 1 0.18328900 0.81708900 0.74876500 1.0
Sr Sr6 1 0.99987600 0.99987600 0.25923200 1.0
Sr Sr7 1 0.43297700 0.06729500 0.37462000 1.0
Sr Sr8 1 0.06729500 0.43297700 0.37462000 1.0
Sr Sr9 1 0.25147700 0.25147700 0.37423500 1.0
Sr Sr10 1 0.68254500 0.31745500 0.50000000 1.0
Sr Sr11 1 0.31745500 0.68254500 0.50000000 1.0
Sr Sr12 1 0.93270500 0.56702300 0.62538000 1.0
Sr Sr13 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr14 1 0.56702300 0.93270500 0.62538000 1.0
Sr Sr15 1 0.74852300 0.74852300 0.62576500 1.0
Sr Sr16 1 0.81671100 0.18291100 0.25123500 1.0
Sr Sr17 1 0.18291100 0.81671100 0.25123500 1.0
Sr Sr18 1 0.68105900 0.31894100 0.00000000 1.0
Sr Sr19 1 0.93159900 0.56505900 0.12552900 1.0
Sr Sr20 1 0.74091300 0.74091300 0.12952500 1.0
Sr Sr21 1 0.31894100 0.68105900 0.00000000 1.0
Sr Sr22 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr23 1 0.56505900 0.93159900 0.12552900 1.0
Fe Fe24 1 0.59780800 0.40323300 0.74941200 1.0
Fe Fe25 1 0.40323300 0.59780800 0.74941200 1.0
Fe Fe26 1 0.84739200 0.65438600 0.87517000 1.0
Fe Fe27 1 0.34606900 0.15278500 0.62589000 1.0
Fe Fe28 1 0.65438600 0.84739200 0.87517000 1.0
Fe Fe29 1 0.15278500 0.34606900 0.62589000 1.0
Fe Fe30 1 0.90233600 0.09766400 0.50000000 1.0
Fe Fe31 1 0.09766400 0.90233600 0.50000000 1.0
Fe Fe32 1 0.34561400 0.15260800 0.12483000 1.0
Fe Fe33 1 0.59676700 0.40219200 0.25058800 1.0
Fe Fe34 1 0.15260800 0.34561400 0.12483000 1.0
Fe Fe35 1 0.65393100 0.84721500 0.37411000 1.0
Fe Fe36 1 0.84721500 0.65393100 0.37411000 1.0
Fe Fe37 1 0.40219200 0.59676700 0.25058800 1.0
Fe Fe38 1 0.89462900 0.10537100 0.00000000 1.0
Fe Fe39 1 0.10537100 0.89462900 0.00000000 1.0
O O40 1 0.03059500 0.21069100 0.81908900 1.0
O O41 1 0.21069100 0.03059500 0.81908900 1.0
O O42 1 0.27923600 0.46999600 0.93696100 1.0
O O43 1 0.46999600 0.27923600 0.93696100 1.0
O O44 1 0.94682500 0.56182000 0.87620900 1.0
O O45 1 0.22056600 0.02918400 0.56255900 1.0
O O46 1 0.69350500 0.30623300 0.74907400 1.0
O O47 1 0.02918400 0.22056600 0.56255900 1.0
O O48 1 0.50007200 0.50007200 0.74976700 1.0
O O49 1 0.00000000 0.00000000 0.50000000 1.0
O O50 1 0.05370100 0.43950500 0.63001200 1.0
O O51 1 0.96946000 0.78975200 0.93964700 1.0
O O52 1 0.27917900 0.47026500 0.68799500 1.0
O O53 1 0.52905800 0.72060900 0.81182100 1.0
O O54 1 0.74889100 0.74889100 0.87425200 1.0
O O55 1 0.30623200 0.69350500 0.74907400 1.0
O O56 1 0.78975200 0.96946000 0.93964700 1.0
O O57 1 0.72060900 0.52905800 0.81182100 1.0
O O58 1 0.43950500 0.05370100 0.63001200 1.0
O O59 1 0.47026500 0.27917900 0.68799500 1.0
O O60 1 0.56182000 0.94682500 0.87620900 1.0
O O61 1 0.25116200 0.25116200 0.62316400 1.0
O O62 1 0.22013600 0.02897300 0.31266000 1.0
O O63 1 0.47142300 0.27953600 0.43705900 1.0
O O64 1 0.52857700 0.72046400 0.56294100 1.0
O O65 1 0.02897300 0.22013600 0.31266000 1.0
O O66 1 0.19416500 0.80583500 0.50000000 1.0
O O67 1 0.27953600 0.47142300 0.43705900 1.0
O O68 1 0.80583500 0.19416500 0.50000000 1.0
O O69 1 0.77986400 0.97102700 0.68734000 1.0
O O70 1 0.72046400 0.52857700 0.56294100 1.0
O O71 1 0.97102700 0.77986400 0.68734000 1.0
O O72 1 0.03054000 0.21024800 0.06035300 1.0
O O73 1 0.47094200 0.27939100 0.18817900 1.0
O O74 1 0.05317500 0.43818000 0.12379100 1.0
O O75 1 0.21024800 0.03054000 0.06035300 1.0
O O76 1 0.43818000 0.05317500 0.12379100 1.0
O O77 1 0.25110900 0.25110900 0.12574800 1.0
O O78 1 0.27939100 0.47094200 0.18817900 1.0
O O79 1 0.74883800 0.74883800 0.37683600 1.0
O O80 1 0.94629900 0.56049500 0.36998800 1.0
O O81 1 0.77943400 0.97081600 0.43744100 1.0
O O82 1 0.30649500 0.69376700 0.25092600 1.0
O O83 1 0.49992800 0.49992800 0.25023300 1.0
O O84 1 0.52973500 0.72082100 0.31200500 1.0
O O85 1 0.69376700 0.30649500 0.25092600 1.0
O O86 1 0.97081600 0.77943400 0.43744100 1.0
O O87 1 0.56049500 0.94629900 0.36998800 1.0
O O88 1 0.72082100 0.52973500 0.31200500 1.0
O O89 1 0.80141200 0.19858800 0.00000000 1.0
O O90 1 0.19858800 0.80141200 0.00000000 1.0
O O91 1 0.53000400 0.72076400 0.06303900 1.0
O O92 1 0.78930900 0.96940500 0.18091100 1.0
O O93 1 0.72076400 0.53000400 0.06303900 1.0
O O94 1 0.96940500 0.78931000 0.18091100 1.0
