Sr2Ca6Fe3(CoO4)5
高熵材料 HEAMP-ID: mp-1076198 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca6Fe3(CoO4)5
MP-ID
mp-1076198
元素数
5
位点数
144
密度
4.3223
g/cm³
体积
1,840.82
ų
晶胞参数 a
10.7188
Å
晶胞参数 b
11.1942
Å
晶胞参数 c
17.1571
Å
α 角
108.78
°
β 角
107.98
°
γ 角
90.43
°
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 |
|---|---|---|---|
| 5.76 | 15.3420 | 7.1 | (0,0,1) |
| 8.40 | 10.5233 | 2.6 | (0,1,0) |
| 8.74 | 10.1143 | 2.1 | (1,0,-1) |
| 11.54 | 7.6710 | 34.3 | (0,0,2) |
| 12.83 | 6.8981 | 1.1 | (1,1,0) |
| 12.86 | 6.8839 | 1.4 | (1,1,-2) |
| 16.28 | 5.4459 | 2.8 | (1,1,1) |
| 16.32 | 5.4320 | 2.4 | (1,1,-3) |
| 16.85 | 5.2617 | 2.4 | (0,2,0) |
| 16.87 | 5.2543 | 5.3 | (0,2,-2) |
| 17.34 | 5.1140 | 1.4 | (0,0,3) |
| 22.89 | 3.8855 | 5.5 | (2,-2,0) |
| 23.06 | 3.8564 | 5.6 | (2,2,-2) |
| 23.19 | 3.8355 | 9.4 | (0,0,4) |
| 23.54 | 3.7795 | 9.9 | (0,2,2) |
| 23.59 | 3.7713 | 13.1 | (0,2,-4) |
| 23.78 | 3.7423 | 1.0 | (2,2,-1) |
| 23.81 | 3.7378 | 1.0 | (2,2,-3) |
| 25.70 | 3.4669 | 3.7 | (2,-2,-2) |
| 25.71 | 3.4656 | 1.4 | (2,-2,2) |
| 25.83 | 3.4490 | 1.3 | (2,2,0) |
| 25.89 | 3.4419 | 3.7 | (2,2,-4) |
| 27.82 | 3.2065 | 1.1 | (1,-3,3) |
| 28.85 | 3.0945 | 1.2 | (2,-2,-3) |
能量属性
形成能/原子
-2.22659
eV/atom
能量/原子
-7.10033
eV/atom
凸包距离
0.0539
eV/atom
未修正能量
-6.3032
eV/atom
体积/原子
12.78
ų
c/a 比
1.6007
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
121.9783
μB
磁有序
FM
磁性位点数
77
磁化强度/体积
0.066260
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
186.4855
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.206%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0432
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
0.038
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-1076198
参考引用
The crystal structure and related material properties of Sr2Ca6Fe3(CoO4)5 were obtained from the Materials Project database (MP-ID: mp-1076198, 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_Sr2Ca6Fe3(CoO4)5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71883551
_cell_length_b 11.19421988
_cell_length_c 17.15706492
_cell_angle_alpha 108.77988880
_cell_angle_beta 107.97537643
_cell_angle_gamma 90.43221701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca6Fe3(CoO4)5
_chemical_formula_sum 'Sr8 Ca24 Fe12 Co20 O80'
_cell_volume 1840.81886039
_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 0.30698000 0.56274900 0.60888800 1.0
Sr Sr1 1 0.80656900 0.06346200 0.60863300 1.0
Sr Sr2 1 0.19964900 0.43841400 0.89565400 1.0
Sr Sr3 1 0.05629100 0.29251500 0.60790200 1.0
Sr Sr4 1 0.05546900 0.79597300 0.60947800 1.0
Sr Sr5 1 0.55759800 0.29701900 0.60927100 1.0
Sr Sr6 1 0.45038500 0.20555800 0.89376800 1.0
Sr Sr7 1 0.94454600 0.20193300 0.38529700 1.0
Ca Ca8 1 0.30230000 0.06708400 0.10719000 1.0
Ca Ca9 1 0.30696900 0.06642800 0.60494000 1.0
Ca Ca10 1 0.30588300 0.56767100 0.10891100 1.0
Ca Ca11 1 0.80661400 0.06915200 0.10579700 1.0
Ca Ca12 1 0.80633200 0.56493300 0.10802900 1.0
Ca Ca13 1 0.80291000 0.56652900 0.60690200 1.0
Ca Ca14 1 0.19232100 0.43180000 0.38857100 1.0
Ca Ca15 1 0.19582700 0.93076600 0.38854000 1.0
Ca Ca16 1 0.19663300 0.93240600 0.89786100 1.0
Ca Ca17 1 0.69523400 0.43381300 0.38907900 1.0
Ca Ca18 1 0.70122800 0.43479300 0.89792000 1.0
Ca Ca19 1 0.69539900 0.93059900 0.39037100 1.0
Ca Ca20 1 0.70003500 0.93577400 0.89598600 1.0
Ca Ca21 1 0.05408900 0.29346900 0.10827500 1.0
Ca Ca22 1 0.05099900 0.79107000 0.10674600 1.0
Ca Ca23 1 0.55563500 0.29476200 0.11070200 1.0
Ca Ca24 1 0.55414200 0.78801500 0.10677500 1.0
Ca Ca25 1 0.55687300 0.78997900 0.60670100 1.0
Ca Ca26 1 0.44707600 0.20886700 0.39003700 1.0
Ca Ca27 1 0.44754700 0.70947200 0.38897700 1.0
Ca Ca28 1 0.44982600 0.71232200 0.89709900 1.0
Ca Ca29 1 0.95017700 0.21119300 0.89742100 1.0
Ca Ca30 1 0.94256200 0.70330900 0.38735400 1.0
Ca Ca31 1 0.94882400 0.71186100 0.89744800 1.0
Fe Fe32 1 0.10799500 0.08870600 0.75444900 1.0
Fe Fe33 1 0.10497800 0.59623900 0.75219500 1.0
Fe Fe34 1 0.60362000 0.09022300 0.25019400 1.0
Fe Fe35 1 0.60602600 0.08907200 0.74976000 1.0
Fe Fe36 1 0.61178700 0.59826800 0.75449900 1.0
Fe Fe37 1 0.35449000 0.41037700 0.24929400 1.0
Fe Fe38 1 0.36155300 0.41219000 0.75361400 1.0
Fe Fe39 1 0.35241400 0.90846600 0.24832600 1.0
Fe Fe40 1 0.36004200 0.90803100 0.75156400 1.0
Fe Fe41 1 0.85495400 0.41242400 0.75250800 1.0
Fe Fe42 1 0.85599800 0.90441200 0.24712900 1.0
Fe Fe43 1 0.85448400 0.90602600 0.75367900 1.0
Co Co44 1 0.00641000 0.00035600 0.00101100 1.0
Co Co45 1 0.00225600 0.99662100 0.49474600 1.0
Co Co46 1 0.00640500 0.50122300 0.00277200 1.0
Co Co47 1 0.99954300 0.49799300 0.49572700 1.0
Co Co48 1 0.50921300 0.00143700 0.00433300 1.0
Co Co49 1 0.50425700 0.99932900 0.49511800 1.0
Co Co50 1 0.50875600 0.50135000 0.00297200 1.0
Co Co51 1 0.50494900 0.49484200 0.49268300 1.0
Co Co52 1 0.25723200 0.25185300 0.00465800 1.0
Co Co53 1 0.25323900 0.24646100 0.49515200 1.0
Co Co54 1 0.25792000 0.75270800 0.00462500 1.0
Co Co55 1 0.25525900 0.74835800 0.49649700 1.0
Co Co56 1 0.75780700 0.25173100 0.00213800 1.0
Co Co57 1 0.75196000 0.24907000 0.49475700 1.0
Co Co58 1 0.75716900 0.75081300 0.00178300 1.0
Co Co59 1 0.75202400 0.74626200 0.49565600 1.0
Co Co60 1 0.10855600 0.09272600 0.24604200 1.0
Co Co61 1 0.10626200 0.59466000 0.24895000 1.0
Co Co62 1 0.60841100 0.59377400 0.24826700 1.0
Co Co63 1 0.85576100 0.40812800 0.24773500 1.0
O O64 1 0.12481800 0.11101200 0.48914200 1.0
O O65 1 0.12476800 0.12028700 0.98916900 1.0
O O66 1 0.11537700 0.61230700 0.48369500 1.0
O O67 1 0.12358700 0.62790800 0.99299000 1.0
O O68 1 0.61867500 0.11699300 0.48270800 1.0
O O69 1 0.62953900 0.12190700 0.99232800 1.0
O O70 1 0.61790400 0.61670500 0.48670000 1.0
O O71 1 0.62427300 0.62349900 0.98852500 1.0
O O72 1 0.13637200 0.38327200 0.01918400 1.0
O O73 1 0.13543500 0.37111700 0.50369700 1.0
O O74 1 0.13861500 0.88386100 0.01657400 1.0
O O75 1 0.14177600 0.87057100 0.50563700 1.0
O O76 1 0.64036500 0.38450300 0.01749900 1.0
O O77 1 0.64099500 0.37961800 0.51069000 1.0
O O78 1 0.63398300 0.88582500 0.01394100 1.0
O O79 1 0.63522600 0.86962100 0.50667400 1.0
O O80 1 0.36666900 0.11916400 0.48250700 1.0
O O81 1 0.37894700 0.10912000 0.99379800 1.0
O O82 1 0.36792800 0.62465300 0.48411400 1.0
O O83 1 0.37960300 0.62176600 0.99310100 1.0
O O84 1 0.86426900 0.11510700 0.48241000 1.0
O O85 1 0.87407800 0.11654900 0.98796700 1.0
O O86 1 0.86478600 0.61926800 0.48404600 1.0
O O87 1 0.87376400 0.61579100 0.98740800 1.0
O O88 1 0.38955400 0.38424800 0.01913300 1.0
O O89 1 0.38349700 0.38326800 0.50206500 1.0
O O90 1 0.38871300 0.88086400 0.01622400 1.0
O O91 1 0.39053900 0.88777900 0.50912700 1.0
O O92 1 0.88691500 0.38211900 0.01453700 1.0
O O93 1 0.88116600 0.38489300 0.50659200 1.0
O O94 1 0.88724000 0.88419000 0.01576600 1.0
O O95 1 0.88591100 0.87920200 0.50242100 1.0
O O96 1 0.08807300 0.10357100 0.14039000 1.0
O O97 1 0.08440400 0.08774200 0.63999200 1.0
O O98 1 0.08559600 0.60337700 0.14242000 1.0
O O99 1 0.07835700 0.59367300 0.63804100 1.0
O O100 1 0.59154100 0.10569000 0.14307500 1.0
O O101 1 0.58397900 0.09483200 0.63805700 1.0
O O102 1 0.58879800 0.60206300 0.14164100 1.0
O O103 1 0.58563300 0.59989300 0.64033100 1.0
O O104 1 0.44933900 0.39690200 0.35870500 1.0
O O105 1 0.45007900 0.40491800 0.86378200 1.0
O O106 1 0.44607400 0.89671800 0.35790100 1.0
O O107 1 0.45541700 0.89972500 0.86127900 1.0
O O108 1 0.94155300 0.40532200 0.35670900 1.0
O O109 1 0.94440900 0.39528900 0.85994000 1.0
O O110 1 0.95063300 0.89652700 0.35815700 1.0
O O111 1 0.94918200 0.89565300 0.86255100 1.0
O O112 1 0.33781800 0.28547500 0.14208300 1.0
O O113 1 0.33492100 0.29051600 0.64264900 1.0
O O114 1 0.34028700 0.78700000 0.14100200 1.0
O O115 1 0.33659200 0.79233700 0.63912900 1.0
O O116 1 0.83976400 0.29101100 0.14289100 1.0
O O117 1 0.82743100 0.29714400 0.63759300 1.0
O O118 1 0.83568700 0.78246200 0.13935100 1.0
O O119 1 0.83181600 0.78876300 0.64225100 1.0
O O120 1 0.19161700 0.20868300 0.35230600 1.0
O O121 1 0.19483100 0.20853200 0.86301300 1.0
O O122 1 0.19673600 0.71014900 0.35565200 1.0
O O123 1 0.19842200 0.71361700 0.86229100 1.0
O O124 1 0.68953900 0.21277900 0.36237600 1.0
O O125 1 0.69398800 0.21161500 0.85920100 1.0
O O126 1 0.69404700 0.70947500 0.35440000 1.0
O O127 1 0.70295800 0.71898300 0.86253300 1.0
O O128 1 0.42195600 0.06927800 0.24899500 1.0
O O129 1 0.42211500 0.06571200 0.74422900 1.0
O O130 1 0.42514700 0.56962600 0.24951100 1.0
O O131 1 0.43303100 0.57434200 0.75804300 1.0
O O132 1 0.92427800 0.05902600 0.24065700 1.0
O O133 1 0.92795400 0.06750900 0.75758600 1.0
O O134 1 0.92421800 0.56972500 0.24837800 1.0
O O135 1 0.92387300 0.57304400 0.75274200 1.0
O O136 1 0.17373700 0.43226600 0.24969300 1.0
O O137 1 0.18105900 0.44000700 0.75139900 1.0
O O138 1 0.17235200 0.92949900 0.24809800 1.0
O O139 1 0.18280500 0.93302300 0.75957300 1.0
O O140 1 0.67391300 0.43229700 0.24907500 1.0
O O141 1 0.67857500 0.43906100 0.75884900 1.0
O O142 1 0.67538700 0.93212900 0.25041800 1.0
O O143 1 0.67214400 0.92821300 0.75133600 1.0
