Sr8MnFe7O20
高熵材料 HEAMP-ID: mp-1076409 · 空间群: Cm (#8)
基础信息
化学式
Sr8MnFe7O20
MP-ID
mp-1076409
元素数
4
位点数
144
密度
4.7836
g/cm³
体积
2,036.69
ų
晶胞参数 a
11.2082
Å
晶胞参数 b
11.4696
Å
晶胞参数 c
17.7564
Å
α 角
108.84
°
β 角
108.39
°
γ 角
90.01
°
空间群
Cm
点群
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 |
|---|---|---|---|
| 11.17 | 7.9216 | 25.0 | (0,0,2) |
| 16.44 | 5.3924 | 3.6 | (0,2,0) |
| 22.18 | 4.0085 | 3.6 | (2,-2,0) |
| 22.18 | 4.0078 | 3.6 | (2,2,-2) |
| 22.45 | 3.9608 | 1.1 | (0,0,4) |
| 22.89 | 3.8848 | 11.5 | (0,2,2) |
| 24.89 | 3.5766 | 3.7 | (2,-2,2) |
| 24.90 | 3.5761 | 3.7 | (2,2,-4) |
| 31.19 | 2.8674 | 66.5 | (0,4,-2) |
| 31.76 | 2.8174 | 100.0 | (2,-2,4) |
| 31.76 | 2.8172 | 100.0 | (2,2,-6) |
| 31.94 | 2.8020 | 74.4 | (4,0,-2) |
| 32.28 | 2.7734 | 6.2 | (0,2,4) |
| 33.95 | 2.6405 | 3.5 | (0,0,6) |
| 35.62 | 2.5203 | 2.6 | (2,-4,0) |
| 35.63 | 2.5200 | 2.6 | (2,4,-4) |
| 38.77 | 2.3226 | 14.6 | (0,4,2) |
| 39.39 | 2.2875 | 12.5 | (4,0,-6) |
| 39.66 | 2.2727 | 2.2 | (4,-2,-4) |
| 39.66 | 2.2724 | 2.2 | (4,2,-6) |
| 40.93 | 2.2051 | 15.8 | (2,-2,6) |
| 40.93 | 2.2050 | 15.8 | (2,2,-8) |
| 45.24 | 2.0042 | 34.4 | (4,-4,0) |
| 45.25 | 2.0039 | 34.4 | (4,4,-4) |
能量属性
形成能/原子
-2.38344
eV/atom
能量/原子
-7.40985
eV/atom
凸包距离
0.0136
eV/atom
未修正能量
-6.5432
eV/atom
体积/原子
14.14
ų
c/a 比
1.5842
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
155.6786
μB
磁有序
FM
磁性位点数
66
磁化强度/体积
0.076440
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0788
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.9688
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
53.707%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0662
越小混合越稳定
VEC
4.417
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
0.7782
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-1076409
参考引用
The crystal structure and related material properties of Sr8MnFe7O20 were obtained from the Materials Project database (MP-ID: mp-1076409, 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_Sr8MnFe7O20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.20816004
_cell_length_b 11.46963304
_cell_length_c 17.75636900
_cell_angle_alpha 108.83943871
_cell_angle_beta 108.39421018
_cell_angle_gamma 90.01000934
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr8MnFe7O20
_chemical_formula_sum 'Sr32 Mn4 Fe28 O80'
_cell_volume 2036.69465079
_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 0.30636600 0.06333100 0.10915700 1.0
Sr Sr1 1 0.30593200 0.06153000 0.60888100 1.0
Sr Sr2 1 0.30635600 0.56351000 0.10882700 1.0
Sr Sr3 1 0.30649400 0.55954300 0.60828800 1.0
Sr Sr4 1 0.80616300 0.06343700 0.10920600 1.0
Sr Sr5 1 0.80643800 0.06368300 0.60881000 1.0
Sr Sr6 1 0.80585100 0.56354200 0.10877500 1.0
Sr Sr7 1 0.80705900 0.56189400 0.60840600 1.0
Sr Sr8 1 0.19713700 0.43617400 0.39101500 1.0
Sr Sr9 1 0.19713300 0.43791000 0.89049500 1.0
Sr Sr10 1 0.19720500 0.93689400 0.39095500 1.0
Sr Sr11 1 0.19762400 0.93781600 0.89207700 1.0
Sr Sr12 1 0.69716600 0.43631600 0.39106700 1.0
Sr Sr13 1 0.69799700 0.43871300 0.89035200 1.0
Sr Sr14 1 0.69725800 0.93675100 0.39097200 1.0
Sr Sr15 1 0.69887400 0.93863100 0.89254200 1.0
Sr Sr16 1 0.05628600 0.29577900 0.10902800 1.0
Sr Sr17 1 0.05663800 0.29741600 0.60950500 1.0
Sr Sr18 1 0.05609900 0.79524900 0.10893300 1.0
Sr Sr19 1 0.05554700 0.79573900 0.60792300 1.0
Sr Sr20 1 0.55625000 0.29593900 0.10904500 1.0
Sr Sr21 1 0.55764600 0.29836100 0.60964800 1.0
Sr Sr22 1 0.55612200 0.79515800 0.10898500 1.0
Sr Sr23 1 0.55633100 0.79608800 0.60745800 1.0
Sr Sr24 1 0.44707500 0.20476600 0.39122500 1.0
Sr Sr25 1 0.44705100 0.20264900 0.89111900 1.0
Sr Sr26 1 0.44695700 0.70423100 0.39079400 1.0
Sr Sr27 1 0.44820600 0.70125500 0.89171200 1.0
Sr Sr28 1 0.94752900 0.20468300 0.39117300 1.0
Sr Sr29 1 0.94762700 0.20487200 0.89119000 1.0
Sr Sr30 1 0.94720900 0.70417400 0.39084300 1.0
Sr Sr31 1 0.94865300 0.70348800 0.89159400 1.0
Mn Mn32 1 0.11145300 0.59586900 0.75000000 1.0
Mn Mn33 1 0.61041000 0.59897000 0.75000000 1.0
Mn Mn34 1 0.36196200 0.40422600 0.75000000 1.0
Mn Mn35 1 0.36089400 0.90241900 0.75000000 1.0
Fe Fe36 1 0.00449000 0.00003700 0.00037500 1.0
Fe Fe37 1 0.00402800 0.00019100 0.49961200 1.0
Fe Fe38 1 0.00409300 0.49959200 0.99949300 1.0
Fe Fe39 1 0.00441600 0.50006600 0.50079200 1.0
Fe Fe40 1 0.50376200 0.00013100 0.00001300 1.0
Fe Fe41 1 0.50406600 0.00049400 0.49985900 1.0
Fe Fe42 1 0.50324600 0.49908500 0.99860000 1.0
Fe Fe43 1 0.50434600 0.50023100 0.50099700 1.0
Fe Fe44 1 0.25441600 0.25057900 0.00038800 1.0
Fe Fe45 1 0.25464700 0.25048500 0.50140000 1.0
Fe Fe46 1 0.25362400 0.74927400 0.99920800 1.0
Fe Fe47 1 0.25375000 0.75011900 0.49998700 1.0
Fe Fe48 1 0.75420600 0.25063500 0.00014100 1.0
Fe Fe49 1 0.75460000 0.25009900 0.50050700 1.0
Fe Fe50 1 0.75335000 0.74923400 0.99900300 1.0
Fe Fe51 1 0.75411500 0.74966200 0.49962500 1.0
Fe Fe52 1 0.10775500 0.09064800 0.24991300 1.0
Fe Fe53 1 0.10874100 0.08761500 0.75000000 1.0
Fe Fe54 1 0.10778500 0.59068300 0.25003400 1.0
Fe Fe55 1 0.60775100 0.09064900 0.24996600 1.0
Fe Fe56 1 0.60945000 0.09035900 0.75000000 1.0
Fe Fe57 1 0.60784200 0.59073500 0.25008700 1.0
Fe Fe58 1 0.35778400 0.40933800 0.24999700 1.0
Fe Fe59 1 0.35780200 0.90933800 0.25002900 1.0
Fe Fe60 1 0.85777200 0.40930900 0.24997100 1.0
Fe Fe61 1 0.85955100 0.41107300 0.75000000 1.0
Fe Fe62 1 0.85778700 0.90934000 0.25000300 1.0
Fe Fe63 1 0.85840900 0.90935200 0.75000000 1.0
O O64 1 0.12374200 0.12067300 0.49056000 1.0
O O65 1 0.12407400 0.12146600 0.99080500 1.0
O O66 1 0.12400100 0.62167100 0.49121000 1.0
O O67 1 0.12416900 0.62148700 0.99190700 1.0
O O68 1 0.62428100 0.12140200 0.49107400 1.0
O O69 1 0.62482300 0.12225600 0.99135900 1.0
O O70 1 0.62414000 0.62214500 0.49165400 1.0
O O71 1 0.62493700 0.62247900 0.99257900 1.0
O O72 1 0.13311900 0.37810900 0.00900600 1.0
O O73 1 0.13233000 0.37765900 0.50749200 1.0
O O74 1 0.13310500 0.87906800 0.00938500 1.0
O O75 1 0.13252700 0.87877400 0.50846200 1.0
O O76 1 0.63295600 0.37791700 0.00861400 1.0
O O77 1 0.63316200 0.37749100 0.50825400 1.0
O O78 1 0.63253500 0.87900000 0.00858900 1.0
O O79 1 0.63331800 0.87840000 0.50917800 1.0
O O80 1 0.37434200 0.11930300 0.49138600 1.0
O O81 1 0.37406500 0.12031200 0.99153800 1.0
O O82 1 0.37394700 0.62041200 0.49141100 1.0
O O83 1 0.37483900 0.62016700 0.99250800 1.0
O O84 1 0.87411300 0.11910300 0.49099400 1.0
O O85 1 0.87414000 0.11922200 0.99082200 1.0
O O86 1 0.87372100 0.61968300 0.49061500 1.0
O O87 1 0.87490800 0.61923700 0.99174600 1.0
O O88 1 0.38318200 0.38011300 0.00944000 1.0
O O89 1 0.38235800 0.37989900 0.50742100 1.0
O O90 1 0.38279100 0.88046100 0.00879000 1.0
O O91 1 0.38346400 0.88089700 0.50864100 1.0
O O92 1 0.88320700 0.38032700 0.00892600 1.0
O O93 1 0.88226300 0.37958000 0.50809300 1.0
O O94 1 0.88248600 0.88049100 0.00834600 1.0
O O95 1 0.88326800 0.88066100 0.50919500 1.0
O O96 1 0.08108200 0.09579100 0.14010100 1.0
O O97 1 0.08223600 0.09553200 0.64099600 1.0
O O98 1 0.08164400 0.59594900 0.14069900 1.0
O O99 1 0.07523400 0.58587200 0.63508600 1.0
O O100 1 0.58129900 0.09599100 0.14034400 1.0
O O101 1 0.58164400 0.09620100 0.64042800 1.0
O O102 1 0.58192300 0.59621700 0.14104900 1.0
O O103 1 0.57430000 0.58657600 0.63498400 1.0
O O104 1 0.44109800 0.40419900 0.35934300 1.0
O O105 1 0.44097500 0.41367800 0.86553600 1.0
O O106 1 0.44121400 0.90411400 0.35969500 1.0
O O107 1 0.43868500 0.91383000 0.86382300 1.0
O O108 1 0.94076600 0.40393300 0.35921300 1.0
O O109 1 0.94248000 0.40479100 0.86004600 1.0
O O110 1 0.94076500 0.90389100 0.35957800 1.0
O O111 1 0.94065800 0.90368800 0.85954100 1.0
O O112 1 0.33118700 0.29431300 0.14042200 1.0
O O113 1 0.32543900 0.29814200 0.63446400 1.0
O O114 1 0.33155300 0.79472000 0.14078700 1.0
O O115 1 0.32486300 0.80000700 0.63617700 1.0
O O116 1 0.83151900 0.29441900 0.14030500 1.0
O O117 1 0.83243500 0.29474500 0.63995400 1.0
O O118 1 0.83175600 0.79485600 0.14065700 1.0
O O119 1 0.83111600 0.79414600 0.64045900 1.0
O O120 1 0.19087400 0.20516700 0.35895100 1.0
O O121 1 0.19124000 0.20453600 0.85900400 1.0
O O122 1 0.19095500 0.70564700 0.35965600 1.0
O O123 1 0.19014800 0.70078600 0.86491400 1.0
O O124 1 0.69094500 0.20525000 0.35930100 1.0
O O125 1 0.69121600 0.20577300 0.85957200 1.0
O O126 1 0.69098100 0.70569000 0.35989900 1.0
O O127 1 0.68931600 0.70159200 0.86501600 1.0
O O128 1 0.43653900 0.05998400 0.25005300 1.0
O O129 1 0.44113300 0.05572500 0.75000000 1.0
O O130 1 0.43648400 0.55994800 0.24998800 1.0
O O131 1 0.44013900 0.56413400 0.75000000 1.0
O O132 1 0.93649600 0.05996000 0.25001200 1.0
O O133 1 0.93645800 0.06021500 0.75000000 1.0
O O134 1 0.93648600 0.55993100 0.24994700 1.0
O O135 1 0.93371000 0.56337600 0.75000000 1.0
O O136 1 0.18653000 0.44010800 0.25003000 1.0
O O137 1 0.19044900 0.44209600 0.75000000 1.0
O O138 1 0.18649200 0.94002400 0.24991700 1.0
O O139 1 0.18363700 0.93512700 0.75000000 1.0
O O140 1 0.68657400 0.44010700 0.25008300 1.0
O O141 1 0.69148600 0.44135900 0.75000000 1.0
O O142 1 0.68650000 0.94007800 0.24997000 1.0
O O143 1 0.68644100 0.93856200 0.75000000 1.0
