Sr6Ca2Fe3(CoO4)5
高熵材料 HEAMP-ID: mp-1076488 · 空间群: P1 (#1)
基础信息
化学式
Sr6Ca2Fe3(CoO4)5
MP-ID
mp-1076488
元素数
5
位点数
144
密度
4.7397
g/cm³
体积
1,945.21
ų
晶胞参数 a
10.8403
Å
晶胞参数 b
11.2604
Å
晶胞参数 c
17.7560
Å
α 角
108.52
°
β 角
107.91
°
γ 角
89.70
°
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 |
|---|---|---|---|
| 5.55 | 15.9359 | 10.5 | (0,0,1) |
| 11.10 | 7.9679 | 31.2 | (0,0,2) |
| 11.36 | 7.7891 | 1.1 | (1,-1,0) |
| 16.69 | 5.3120 | 1.3 | (0,0,3) |
| 16.69 | 5.3104 | 1.8 | (0,2,0) |
| 16.71 | 5.3067 | 3.8 | (0,2,-2) |
| 22.71 | 3.9150 | 1.2 | (2,2,-2) |
| 22.83 | 3.8945 | 1.3 | (2,-2,0) |
| 23.01 | 3.8659 | 8.2 | (0,2,2) |
| 23.03 | 3.8616 | 10.3 | (0,2,-4) |
| 23.40 | 3.8022 | 1.1 | (2,2,-1) |
| 23.40 | 3.8017 | 1.1 | (2,2,-3) |
| 23.51 | 3.7843 | 1.1 | (2,-2,-1) |
| 23.52 | 3.7821 | 1.1 | (2,-2,1) |
| 25.35 | 3.5141 | 4.0 | (2,2,0) |
| 25.47 | 3.4972 | 4.0 | (2,-2,2) |
| 28.00 | 3.1872 | 1.4 | (0,0,5) |
| 28.32 | 3.1519 | 1.4 | (2,2,1) |
| 28.32 | 3.1512 | 1.2 | (2,2,-5) |
| 28.40 | 3.1428 | 1.3 | (2,-2,-3) |
| 28.43 | 3.1389 | 1.5 | (2,-2,3) |
| 31.79 | 2.8151 | 91.6 | (0,4,-2) |
| 32.05 | 2.7927 | 69.9 | (2,2,2) |
| 32.06 | 2.7920 | 72.0 | (2,2,-6) |
能量属性
形成能/原子
-2.20795
eV/atom
能量/原子
-7.04690
eV/atom
凸包距离
0.0392
eV/atom
未修正能量
-6.2497
eV/atom
体积/原子
13.51
ų
c/a 比
1.6380
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
131.3152
μB
磁有序
FM
磁性位点数
102
磁化强度/体积
0.067510
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
1.2670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5339
J/mol·K
Ω 参数
383.6422
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.562%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0515
越小混合越稳定
VEC
4.583
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.018
kJ/mol 且负值为放热混合
熵归一化
0.7872
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-1076488
参考引用
The crystal structure and related material properties of Sr6Ca2Fe3(CoO4)5 were obtained from the Materials Project database (MP-ID: mp-1076488, 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_Sr6Ca2Fe3(CoO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84031518
_cell_length_b 11.26044459
_cell_length_c 17.75598320
_cell_angle_alpha 108.52354473
_cell_angle_beta 107.91272744
_cell_angle_gamma 89.69943346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Ca2Fe3(CoO4)5
_chemical_formula_sum 'Sr24 Ca8 Fe12 Co20 O80'
_cell_volume 1945.21150522
_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 0.30896300 0.06311000 0.61016500 1.0
Sr Sr1 1 0.30909000 0.56399600 0.61039200 1.0
Sr Sr2 1 0.81050000 0.06748200 0.61095300 1.0
Sr Sr3 1 0.80449600 0.56207300 0.61153300 1.0
Sr Sr4 1 0.19099700 0.43696200 0.38536100 1.0
Sr Sr5 1 0.20145300 0.43957600 0.89379800 1.0
Sr Sr6 1 0.19611200 0.93361100 0.38521700 1.0
Sr Sr7 1 0.69602300 0.43642300 0.38473000 1.0
Sr Sr8 1 0.69755800 0.43751800 0.89420400 1.0
Sr Sr9 1 0.69745600 0.93396900 0.38717800 1.0
Sr Sr10 1 0.70054000 0.93660900 0.89386100 1.0
Sr Sr11 1 0.05704900 0.29827800 0.11168500 1.0
Sr Sr12 1 0.05628900 0.29322000 0.61087800 1.0
Sr Sr13 1 0.05818100 0.79955600 0.61198200 1.0
Sr Sr14 1 0.55861900 0.29867900 0.60983200 1.0
Sr Sr15 1 0.55678600 0.79155100 0.11018000 1.0
Sr Sr16 1 0.55698100 0.79796200 0.60976700 1.0
Sr Sr17 1 0.44616100 0.20206000 0.38501200 1.0
Sr Sr18 1 0.45156000 0.20787400 0.89459100 1.0
Sr Sr19 1 0.44283500 0.70210900 0.38420200 1.0
Sr Sr20 1 0.44731300 0.70400100 0.89417900 1.0
Sr Sr21 1 0.94431100 0.20138300 0.38475700 1.0
Sr Sr22 1 0.95056700 0.20580500 0.89428300 1.0
Sr Sr23 1 0.94658700 0.69371400 0.38291700 1.0
Ca Ca24 1 0.30194100 0.06862900 0.10530300 1.0
Ca Ca25 1 0.30730700 0.56461300 0.10705700 1.0
Ca Ca26 1 0.80155200 0.06631800 0.10642700 1.0
Ca Ca27 1 0.80161500 0.56258900 0.10752100 1.0
Ca Ca28 1 0.19453000 0.93394100 0.89621600 1.0
Ca Ca29 1 0.04981200 0.78963700 0.10710600 1.0
Ca Ca30 1 0.55745900 0.29152100 0.10813700 1.0
Ca Ca31 1 0.94672600 0.71524500 0.89601200 1.0
Fe Fe32 1 0.11054300 0.09049700 0.75475600 1.0
Fe Fe33 1 0.10567800 0.59809200 0.75385100 1.0
Fe Fe34 1 0.60373000 0.09025400 0.24406700 1.0
Fe Fe35 1 0.60913200 0.09127800 0.75230700 1.0
Fe Fe36 1 0.61133700 0.59334700 0.75240700 1.0
Fe Fe37 1 0.35936100 0.40977100 0.24552200 1.0
Fe Fe38 1 0.35790800 0.41066800 0.75086400 1.0
Fe Fe39 1 0.34868700 0.90703600 0.24301800 1.0
Fe Fe40 1 0.35803400 0.90992800 0.75586800 1.0
Fe Fe41 1 0.86138400 0.41546900 0.75630800 1.0
Fe Fe42 1 0.85996400 0.90775700 0.24581700 1.0
Fe Fe43 1 0.86118200 0.90676600 0.75212200 1.0
Co Co44 1 0.00868600 0.00232100 0.00598200 1.0
Co Co45 1 0.00217700 0.99677900 0.49485300 1.0
Co Co46 1 0.00583200 0.50171700 0.00211800 1.0
Co Co47 1 0.00792900 0.50526600 0.50689500 1.0
Co Co48 1 0.50725400 0.00279000 0.00325800 1.0
Co Co49 1 0.50308000 0.99848700 0.49792500 1.0
Co Co50 1 0.50943500 0.50092800 0.00730100 1.0
Co Co51 1 0.50263200 0.49674200 0.49411400 1.0
Co Co52 1 0.26068200 0.25266300 0.00578600 1.0
Co Co53 1 0.25385000 0.24980300 0.49975000 1.0
Co Co54 1 0.25771800 0.75336200 0.00774500 1.0
Co Co55 1 0.25469400 0.75073000 0.50278400 1.0
Co Co56 1 0.75730400 0.25352700 0.00585000 1.0
Co Co57 1 0.75182200 0.24869500 0.49455800 1.0
Co Co58 1 0.75939000 0.75144800 0.00651800 1.0
Co Co59 1 0.75497200 0.74938300 0.50017300 1.0
Co Co60 1 0.10592900 0.09034100 0.24472900 1.0
Co Co61 1 0.10446900 0.59355000 0.24218900 1.0
Co Co62 1 0.60914300 0.58856700 0.24566100 1.0
Co Co63 1 0.85308000 0.40209800 0.24254100 1.0
O O64 1 0.12146300 0.11323100 0.49227600 1.0
O O65 1 0.12878900 0.11825700 0.99016600 1.0
O O66 1 0.12407300 0.62263900 0.49027100 1.0
O O67 1 0.12525700 0.63545100 0.99238000 1.0
O O68 1 0.63229600 0.13132600 0.49166400 1.0
O O69 1 0.63158700 0.12633100 0.99682400 1.0
O O70 1 0.61657000 0.61789400 0.49211500 1.0
O O71 1 0.62737700 0.62054100 0.99454900 1.0
O O72 1 0.14575300 0.37502400 0.01284800 1.0
O O73 1 0.12206500 0.38123000 0.50405300 1.0
O O74 1 0.12929100 0.88826100 0.01295000 1.0
O O75 1 0.13848500 0.86736200 0.50510400 1.0
O O76 1 0.63661800 0.38378100 0.01786900 1.0
O O77 1 0.63364500 0.37649800 0.50813400 1.0
O O78 1 0.64324300 0.87236500 0.01291200 1.0
O O79 1 0.62769900 0.88457700 0.50381900 1.0
O O80 1 0.38250400 0.11531600 0.49166800 1.0
O O81 1 0.37029000 0.12598700 0.99460500 1.0
O O82 1 0.36567300 0.62928500 0.49091800 1.0
O O83 1 0.37702300 0.61578300 0.99537600 1.0
O O84 1 0.87196700 0.12056000 0.48871300 1.0
O O85 1 0.88371200 0.11362200 0.99741200 1.0
O O86 1 0.87836800 0.61175200 0.49321500 1.0
O O87 1 0.87433400 0.63165800 0.99418800 1.0
O O88 1 0.39188100 0.38535000 0.02054200 1.0
O O89 1 0.38256000 0.38620600 0.50236400 1.0
O O90 1 0.37568800 0.88130300 0.01254400 1.0
O O91 1 0.38011900 0.87661800 0.50598800 1.0
O O92 1 0.88209600 0.38240000 0.01302100 1.0
O O93 1 0.87361000 0.36902300 0.50449900 1.0
O O94 1 0.88923000 0.88343600 0.01873300 1.0
O O95 1 0.88860400 0.88224300 0.50353600 1.0
O O96 1 0.09631500 0.09969800 0.14320600 1.0
O O97 1 0.08581500 0.08982800 0.64426700 1.0
O O98 1 0.08887900 0.59781500 0.13768400 1.0
O O99 1 0.07770200 0.59309700 0.64090100 1.0
O O100 1 0.59027400 0.10058100 0.13850800 1.0
O O101 1 0.58441000 0.09518300 0.64282700 1.0
O O102 1 0.59444900 0.59704900 0.14358100 1.0
O O103 1 0.58139800 0.59528000 0.64233400 1.0
O O104 1 0.44176000 0.40849800 0.35705600 1.0
O O105 1 0.44189100 0.40297700 0.85818700 1.0
O O106 1 0.43667000 0.90789600 0.35386300 1.0
O O107 1 0.44770900 0.90810400 0.86487400 1.0
O O108 1 0.93305600 0.40655300 0.35001800 1.0
O O109 1 0.94508500 0.40760200 0.86455900 1.0
O O110 1 0.94239500 0.90539800 0.35665600 1.0
O O111 1 0.94749000 0.89728600 0.85982800 1.0
O O112 1 0.33911900 0.28450400 0.14127400 1.0
O O113 1 0.33102500 0.29933400 0.64055400 1.0
O O114 1 0.33285800 0.78283400 0.13901700 1.0
O O115 1 0.33110900 0.79832300 0.64508800 1.0
O O116 1 0.83354400 0.28574300 0.13998600 1.0
O O117 1 0.84104400 0.30264400 0.64820500 1.0
O O118 1 0.84063900 0.78212700 0.14233500 1.0
O O119 1 0.83367400 0.79759300 0.64119200 1.0
O O120 1 0.18386100 0.19352100 0.35267500 1.0
O O121 1 0.19538200 0.20944800 0.86021700 1.0
O O122 1 0.18063400 0.69867600 0.34910800 1.0
O O123 1 0.19443600 0.71514100 0.85973900 1.0
O O124 1 0.68407400 0.20255600 0.35433900 1.0
O O125 1 0.69259600 0.20296000 0.86153400 1.0
O O126 1 0.68663100 0.69205400 0.35401300 1.0
O O127 1 0.70248800 0.70582700 0.85973500 1.0
O O128 1 0.42226800 0.05967000 0.23776700 1.0
O O129 1 0.43125200 0.06390600 0.75263000 1.0
O O130 1 0.42571200 0.56369100 0.23975600 1.0
O O131 1 0.43337500 0.56750000 0.75267700 1.0
O O132 1 0.92311500 0.06253100 0.23906500 1.0
O O133 1 0.93150900 0.06485500 0.75301900 1.0
O O134 1 0.92448800 0.55681200 0.23743100 1.0
O O135 1 0.93082800 0.57706800 0.76038400 1.0
O O136 1 0.18414800 0.43913400 0.24724300 1.0
O O137 1 0.18052400 0.44155200 0.75216100 1.0
O O138 1 0.16894200 0.92573700 0.23962700 1.0
O O139 1 0.18148500 0.93362600 0.76062800 1.0
O O140 1 0.67258500 0.42580800 0.24018800 1.0
O O141 1 0.68121400 0.43485900 0.75223500 1.0
O O142 1 0.68246500 0.93692000 0.24724700 1.0
O O143 1 0.68342500 0.93481400 0.75225100 1.0
