Sr2Ca2MnFe3O10
高熵材料 HEAMP-ID: mp-1076444 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca2MnFe3O10
MP-ID
mp-1076444
元素数
5
位点数
144
密度
4.3618
g/cm³
体积
1,942.69
ų
晶胞参数 a
11.0606
Å
晶胞参数 b
11.3264
Å
晶胞参数 c
17.4247
Å
α 角
109.04
°
β 角
108.65
°
γ 角
89.81
°
空间群
P1
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 |
|---|---|---|---|
| 5.70 | 15.5072 | 16.2 | (0,0,1) |
| 8.31 | 10.6386 | 2.4 | (0,1,0) |
| 11.20 | 7.9003 | 1.6 | (1,-1,0) |
| 11.41 | 7.7536 | 33.9 | (0,0,2) |
| 11.59 | 7.6362 | 2.6 | (0,1,-2) |
| 12.55 | 7.0545 | 1.1 | (1,1,0) |
| 16.29 | 5.4402 | 1.2 | (0,1,2) |
| 16.66 | 5.3198 | 3.3 | (0,2,-2) |
| 16.67 | 5.3193 | 3.4 | (0,2,0) |
| 17.15 | 5.1691 | 1.9 | (0,0,3) |
| 19.81 | 4.4812 | 1.0 | (2,1,0) |
| 19.83 | 4.4765 | 1.0 | (2,-1,-2) |
| 22.43 | 3.9632 | 1.1 | (2,2,-2) |
| 22.51 | 3.9501 | 1.2 | (2,-2,0) |
| 22.94 | 3.8768 | 1.1 | (0,0,4) |
| 23.16 | 3.8409 | 1.6 | (2,2,-3) |
| 23.17 | 3.8387 | 1.5 | (2,2,-1) |
| 23.23 | 3.8288 | 1.5 | (2,-2,-1) |
| 23.24 | 3.8270 | 1.5 | (2,-2,1) |
| 23.30 | 3.8181 | 8.7 | (0,2,-4) |
| 23.30 | 3.8176 | 8.7 | (0,2,2) |
| 25.22 | 3.5306 | 1.4 | (2,2,-4) |
| 25.25 | 3.5273 | 3.2 | (2,2,0) |
| 25.29 | 3.5211 | 1.2 | (2,-2,-2) |
能量属性
形成能/原子
-2.41223
eV/atom
能量/原子
-7.49266
eV/atom
凸包距离
0.0517
eV/atom
未修正能量
-6.6423
eV/atom
体积/原子
13.49
ų
c/a 比
1.5754
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
151.7144
μB
磁有序
FM
磁性位点数
54
磁化强度/体积
0.078100
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
1.2740
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5922
J/mol·K
Ω 参数
4.2988
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.354%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0642
越小混合越稳定
VEC
4.389
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.619
kJ/mol 且负值为放热混合
熵归一化
0.7916
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-1076444
参考引用
The crystal structure and related material properties of Sr2Ca2MnFe3O10 were obtained from the Materials Project database (MP-ID: mp-1076444, 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_Sr2Ca2MnFe3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.06062819
_cell_length_b 11.32639555
_cell_length_c 17.42469355
_cell_angle_alpha 109.03710079
_cell_angle_beta 108.65060827
_cell_angle_gamma 89.81061575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2MnFe3O10
_chemical_formula_sum 'Sr16 Ca16 Mn8 Fe24 O80'
_cell_volume 1942.68981894
_cell_formula_units_Z 8
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 0.30739400 0.55999300 0.61004100 1.0
Sr Sr1 1 0.80641800 0.06030700 0.60875400 1.0
Sr Sr2 1 0.80927200 0.55965700 0.60996300 1.0
Sr Sr3 1 0.19322700 0.43276600 0.38563600 1.0
Sr Sr4 1 0.19961800 0.44150100 0.89343300 1.0
Sr Sr5 1 0.69349500 0.43331000 0.38555800 1.0
Sr Sr6 1 0.69570900 0.93441900 0.38617400 1.0
Sr Sr7 1 0.70133100 0.93790400 0.89486700 1.0
Sr Sr8 1 0.05924300 0.29784700 0.60929100 1.0
Sr Sr9 1 0.05827100 0.80055400 0.60912400 1.0
Sr Sr10 1 0.55902400 0.30016800 0.61066300 1.0
Sr Sr11 1 0.55683700 0.79609900 0.60787400 1.0
Sr Sr12 1 0.44294200 0.19880500 0.38509200 1.0
Sr Sr13 1 0.44906700 0.20190800 0.89093700 1.0
Sr Sr14 1 0.94474600 0.20158900 0.38593900 1.0
Sr Sr15 1 0.94836500 0.20313100 0.89251300 1.0
Ca Ca16 1 0.30271300 0.06628100 0.10764700 1.0
Ca Ca17 1 0.30422800 0.06010100 0.60353400 1.0
Ca Ca18 1 0.30060700 0.56864600 0.10699100 1.0
Ca Ca19 1 0.80186700 0.06871400 0.10699600 1.0
Ca Ca20 1 0.80243900 0.56760400 0.10771300 1.0
Ca Ca21 1 0.19793200 0.93098100 0.39106500 1.0
Ca Ca22 1 0.20319100 0.93879700 0.89888000 1.0
Ca Ca23 1 0.70284000 0.43927100 0.89747200 1.0
Ca Ca24 1 0.05307700 0.28785800 0.10742800 1.0
Ca Ca25 1 0.05382600 0.78955400 0.10710900 1.0
Ca Ca26 1 0.55009300 0.28851500 0.10558500 1.0
Ca Ca27 1 0.55282800 0.78959600 0.10429200 1.0
Ca Ca28 1 0.44303000 0.70981100 0.39200800 1.0
Ca Ca29 1 0.45047200 0.70835300 0.89718200 1.0
Ca Ca30 1 0.94479900 0.71005600 0.39081700 1.0
Ca Ca31 1 0.95187200 0.70885000 0.89860500 1.0
Mn Mn32 1 0.11817500 0.09442300 0.75344300 1.0
Mn Mn33 1 0.11434800 0.60387800 0.75380000 1.0
Mn Mn34 1 0.61305400 0.59858500 0.75535800 1.0
Mn Mn35 1 0.36663800 0.40523700 0.75351000 1.0
Mn Mn36 1 0.35246300 0.89666000 0.24676600 1.0
Mn Mn37 1 0.35985100 0.89842700 0.75209800 1.0
Mn Mn38 1 0.86200900 0.41030300 0.75600200 1.0
Mn Mn39 1 0.86524600 0.90091100 0.75201000 1.0
Fe Fe40 1 0.00796100 0.00130600 0.00460800 1.0
Fe Fe41 1 0.00472400 0.99886500 0.49789200 1.0
Fe Fe42 1 0.00658000 0.50264600 0.00509600 1.0
Fe Fe43 1 0.00135200 0.49987100 0.49681700 1.0
Fe Fe44 1 0.50687000 0.00158400 0.00412500 1.0
Fe Fe45 1 0.50207100 0.00051000 0.49837700 1.0
Fe Fe46 1 0.50706000 0.50230500 0.00415000 1.0
Fe Fe47 1 0.50090500 0.49806400 0.49622900 1.0
Fe Fe48 1 0.25690300 0.25275800 0.00501600 1.0
Fe Fe49 1 0.25274400 0.24764400 0.49822800 1.0
Fe Fe50 1 0.25584400 0.75321200 0.00280100 1.0
Fe Fe51 1 0.25175000 0.74861900 0.49697600 1.0
Fe Fe52 1 0.75854100 0.25589700 0.00746300 1.0
Fe Fe53 1 0.75256700 0.24970300 0.49833400 1.0
Fe Fe54 1 0.75770400 0.75064700 0.00378500 1.0
Fe Fe55 1 0.75114700 0.74676400 0.49528300 1.0
Fe Fe56 1 0.10364800 0.08006500 0.24581100 1.0
Fe Fe57 1 0.10293900 0.59410800 0.24688100 1.0
Fe Fe58 1 0.60442800 0.08408400 0.24353200 1.0
Fe Fe59 1 0.60690000 0.09137000 0.75012300 1.0
Fe Fe60 1 0.60114500 0.59002200 0.24540600 1.0
Fe Fe61 1 0.35172500 0.41313400 0.24558900 1.0
Fe Fe62 1 0.85216000 0.41293100 0.24592100 1.0
Fe Fe63 1 0.85611500 0.90231000 0.24402400 1.0
O O64 1 0.12520900 0.11616500 0.48795100 1.0
O O65 1 0.12870300 0.12129600 0.99430300 1.0
O O66 1 0.11808700 0.62226200 0.48467100 1.0
O O67 1 0.12332100 0.62540500 0.99186000 1.0
O O68 1 0.62310500 0.12175000 0.48984700 1.0
O O69 1 0.62753700 0.12582500 0.99452500 1.0
O O70 1 0.61876000 0.62165200 0.48649400 1.0
O O71 1 0.62559900 0.62199200 0.99079800 1.0
O O72 1 0.13890400 0.38383900 0.02061900 1.0
O O73 1 0.13036200 0.37604500 0.50497500 1.0
O O74 1 0.13659700 0.88131000 0.01393200 1.0
O O75 1 0.13301700 0.87731600 0.50232600 1.0
O O76 1 0.63924700 0.38438200 0.01803100 1.0
O O77 1 0.63001300 0.37678700 0.50372700 1.0
O O78 1 0.63701200 0.87972500 0.01686900 1.0
O O79 1 0.62692900 0.87342000 0.50102700 1.0
O O80 1 0.37030300 0.11583300 0.49073200 1.0
O O81 1 0.37451100 0.11768400 0.99297400 1.0
O O82 1 0.37311800 0.62083400 0.48688800 1.0
O O83 1 0.37895900 0.62436000 0.99448200 1.0
O O84 1 0.87480200 0.11897000 0.49143800 1.0
O O85 1 0.87769100 0.12210700 0.99538900 1.0
O O86 1 0.87261000 0.61993000 0.48719100 1.0
O O87 1 0.87519100 0.61829400 0.99050500 1.0
O O88 1 0.38839900 0.38774000 0.01937900 1.0
O O89 1 0.37948100 0.37812600 0.50415100 1.0
O O90 1 0.38765400 0.88560800 0.01600400 1.0
O O91 1 0.38119900 0.88274300 0.50856300 1.0
O O92 1 0.88677700 0.38794400 0.01856000 1.0
O O93 1 0.87978300 0.37843800 0.50372400 1.0
O O94 1 0.88963000 0.88409800 0.01771500 1.0
O O95 1 0.88171100 0.87638200 0.50232300 1.0
O O96 1 0.09543900 0.10350000 0.14226600 1.0
O O97 1 0.08462500 0.08030900 0.63488900 1.0
O O98 1 0.08915800 0.60906100 0.14057800 1.0
O O99 1 0.07096900 0.58636900 0.63465400 1.0
O O100 1 0.59246700 0.10731200 0.13993400 1.0
O O101 1 0.58631100 0.09413300 0.63870500 1.0
O O102 1 0.58828100 0.61036700 0.14080200 1.0
O O103 1 0.57361400 0.58267000 0.63666000 1.0
O O104 1 0.43562500 0.40325500 0.35540300 1.0
O O105 1 0.44591200 0.41121500 0.86933700 1.0
O O106 1 0.43444900 0.90995400 0.36238400 1.0
O O107 1 0.44752500 0.90743000 0.86780100 1.0
O O108 1 0.93609700 0.40363800 0.35561400 1.0
O O109 1 0.94532100 0.41045100 0.86909100 1.0
O O110 1 0.94170200 0.89851200 0.35579500 1.0
O O111 1 0.94545800 0.90643400 0.86799100 1.0
O O112 1 0.34358800 0.28501500 0.14269800 1.0
O O113 1 0.32651700 0.29488700 0.63570800 1.0
O O114 1 0.32583600 0.78731300 0.13533100 1.0
O O115 1 0.31844900 0.79516600 0.63450700 1.0
O O116 1 0.84403300 0.28661000 0.14211200 1.0
O O117 1 0.82609800 0.30708500 0.63779600 1.0
O O118 1 0.84131500 0.77945500 0.13830400 1.0
O O119 1 0.82226800 0.79955200 0.63359300 1.0
O O120 1 0.18756300 0.19905800 0.35603300 1.0
O O121 1 0.19400000 0.20931500 0.86920100 1.0
O O122 1 0.19840300 0.70942600 0.35675500 1.0
O O123 1 0.20166200 0.71299500 0.86867800 1.0
O O124 1 0.68831900 0.19760500 0.35591500 1.0
O O125 1 0.69038300 0.21549600 0.86049300 1.0
O O126 1 0.69536100 0.70086500 0.35617500 1.0
O O127 1 0.70075000 0.70738000 0.86853800 1.0
O O128 1 0.43130800 0.04783900 0.23959400 1.0
O O129 1 0.43166600 0.05899200 0.74320700 1.0
O O130 1 0.42459700 0.57201900 0.24764400 1.0
O O131 1 0.44059700 0.57619300 0.75985700 1.0
O O132 1 0.92479200 0.05608600 0.23881000 1.0
O O133 1 0.94174100 0.05720700 0.75111400 1.0
O O134 1 0.92709500 0.57044100 0.24829600 1.0
O O135 1 0.94131100 0.57458400 0.76134800 1.0
O O136 1 0.17355500 0.43447400 0.23964100 1.0
O O137 1 0.19242200 0.44384100 0.75195400 1.0
O O138 1 0.17122100 0.92254600 0.24775300 1.0
O O139 1 0.19063300 0.93087500 0.76092400 1.0
O O140 1 0.67252900 0.43119000 0.23808900 1.0
O O141 1 0.68854100 0.43841300 0.76011100 1.0
O O142 1 0.67857100 0.92749900 0.23868700 1.0
O O143 1 0.68336100 0.93791300 0.75262200 1.0
