Sr2Ca2FeCo3O10
高熵材料 HEAMP-ID: mp-1099665 · 空间群: P1 (#1)
基础信息
化学式
Sr2Ca2FeCo3O10
MP-ID
mp-1099665
元素数
5
位点数
144
密度
4.5430
g/cm³
体积
1,894.93
ų
晶胞参数 a
10.7871
Å
晶胞参数 b
11.2375
Å
晶胞参数 c
17.4667
Å
α 角
108.74
°
β 角
107.99
°
γ 角
90.14
°
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 |
|---|---|---|---|
| 5.65 | 15.6321 | 13.5 | (0,0,1) |
| 8.36 | 10.5740 | 3.1 | (0,1,0) |
| 11.32 | 7.8161 | 28.4 | (0,0,2) |
| 11.36 | 7.7918 | 1.5 | (1,-1,0) |
| 11.58 | 7.6426 | 2.6 | (0,1,-2) |
| 16.22 | 5.4632 | 1.1 | (0,1,2) |
| 16.77 | 5.2881 | 3.3 | (0,2,-2) |
| 16.77 | 5.2870 | 3.3 | (0,2,0) |
| 17.02 | 5.2107 | 1.8 | (0,0,3) |
| 22.75 | 3.9080 | 1.9 | (0,0,4) |
| 22.83 | 3.8959 | 1.2 | (2,-2,0) |
| 22.88 | 3.8861 | 1.2 | (2,2,-2) |
| 23.28 | 3.8213 | 9.7 | (0,2,-4) |
| 23.29 | 3.8200 | 10.0 | (0,2,2) |
| 23.53 | 3.7807 | 1.6 | (2,-2,-1) |
| 23.54 | 3.7799 | 1.7 | (2,-2,1) |
| 23.59 | 3.7721 | 1.7 | (2,2,-3) |
| 23.60 | 3.7705 | 1.7 | (2,2,-1) |
| 25.54 | 3.4874 | 1.2 | (2,-2,-2) |
| 25.55 | 3.4862 | 3.2 | (2,-2,2) |
| 25.59 | 3.4810 | 1.2 | (2,2,-4) |
| 25.61 | 3.4785 | 3.1 | (2,2,0) |
| 28.55 | 3.1264 | 1.9 | (0,0,5) |
| 28.60 | 3.1209 | 1.7 | (2,-2,-3) |
能量属性
形成能/原子
-2.19268
eV/atom
能量/原子
-7.01190
eV/atom
凸包距离
0.0407
eV/atom
未修正能量
-6.2319
eV/atom
体积/原子
13.16
ų
c/a 比
1.6192
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
121.9960
μB
磁有序
FM
磁性位点数
88
磁化强度/体积
0.064380
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
19.3492
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.390%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0464
越小混合越稳定
VEC
4.611
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.365
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-1099665
参考引用
The crystal structure and related material properties of Sr2Ca2FeCo3O10 were obtained from the Materials Project database (MP-ID: mp-1099665, 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_Sr2Ca2FeCo3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78714324
_cell_length_b 11.23753033
_cell_length_c 17.46665291
_cell_angle_alpha 108.73557463
_cell_angle_beta 107.98698990
_cell_angle_gamma 90.14474535
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Ca2FeCo3O10
_chemical_formula_sum 'Sr16 Ca16 Fe8 Co24 O80'
_cell_volume 1894.93181426
_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 0.30399878 0.56597255 0.60925113 1.0
Sr Sr1 1 0.80661706 0.06219031 0.60888849 1.0
Sr Sr2 1 0.80973213 0.56007759 0.61042818 1.0
Sr Sr3 1 0.19288351 0.43896060 0.38235834 1.0
Sr Sr4 1 0.20218581 0.43776244 0.89571529 1.0
Sr Sr5 1 0.69380225 0.43139562 0.38355393 1.0
Sr Sr6 1 0.69560086 0.93198824 0.38220005 1.0
Sr Sr7 1 0.69930443 0.94189630 0.89360372 1.0
Sr Sr8 1 0.05416429 0.29396831 0.60998266 1.0
Sr Sr9 1 0.06195113 0.79754028 0.60940553 1.0
Sr Sr10 1 0.55857833 0.29657097 0.61076683 1.0
Sr Sr11 1 0.55452884 0.79875236 0.61031097 1.0
Sr Sr12 1 0.44433180 0.20219358 0.38345650 1.0
Sr Sr13 1 0.45284801 0.20574485 0.89316628 1.0
Sr Sr14 1 0.94096445 0.19905086 0.38448939 1.0
Sr Sr15 1 0.94551030 0.20211995 0.89420328 1.0
Ca Ca16 1 0.30127660 0.06771139 0.10722547 1.0
Ca Ca17 1 0.30352437 0.06540120 0.60724709 1.0
Ca Ca18 1 0.30933465 0.56554056 0.11133605 1.0
Ca Ca19 1 0.80498599 0.06983715 0.10901550 1.0
Ca Ca20 1 0.80348198 0.56658199 0.11107245 1.0
Ca Ca21 1 0.19288403 0.92885241 0.38788061 1.0
Ca Ca22 1 0.19601382 0.93211786 0.89713609 1.0
Ca Ca23 1 0.69637973 0.43319827 0.89803534 1.0
Ca Ca24 1 0.05475742 0.28911490 0.10840209 1.0
Ca Ca25 1 0.05635024 0.79249787 0.10985931 1.0
Ca Ca26 1 0.55189144 0.29600445 0.10752549 1.0
Ca Ca27 1 0.55250160 0.78889214 0.10760825 1.0
Ca Ca28 1 0.44004692 0.70243036 0.38582504 1.0
Ca Ca29 1 0.44301022 0.71284802 0.89569139 1.0
Ca Ca30 1 0.95160900 0.70542149 0.38751851 1.0
Ca Ca31 1 0.95019578 0.71565407 0.89740797 1.0
Fe Fe32 1 0.11510289 0.09085540 0.75674556 1.0
Fe Fe33 1 0.10922697 0.59614018 0.75442745 1.0
Fe Fe34 1 0.60971540 0.59348675 0.75599914 1.0
Fe Fe35 1 0.36056150 0.41133077 0.75247224 1.0
Fe Fe36 1 0.35223439 0.90425285 0.24643505 1.0
Fe Fe37 1 0.35894395 0.91086780 0.75484399 1.0
Fe Fe38 1 0.85781819 0.41535390 0.75914808 1.0
Fe Fe39 1 0.86143736 0.90746739 0.75162736 1.0
Co Co40 1 0.00920623 0.00192418 0.00634428 1.0
Co Co41 1 0.00393992 0.99733802 0.49604935 1.0
Co Co42 1 0.00566013 0.49994975 0.00459474 1.0
Co Co43 1 0.00147691 0.49870158 0.49593614 1.0
Co Co44 1 0.50894059 0.00414047 0.00613372 1.0
Co Co45 1 0.49924229 0.99454672 0.49239097 1.0
Co Co46 1 0.50838871 0.50309943 0.00403714 1.0
Co Co47 1 0.50497165 0.50159894 0.50105072 1.0
Co Co48 1 0.25674503 0.25125794 0.00413795 1.0
Co Co49 1 0.25196478 0.24768428 0.49694026 1.0
Co Co50 1 0.25966450 0.75242042 0.00721683 1.0
Co Co51 1 0.25471604 0.75075139 0.49756061 1.0
Co Co52 1 0.76110471 0.25829885 0.01364547 1.0
Co Co53 1 0.75173093 0.24736209 0.49844300 1.0
Co Co54 1 0.75837551 0.75130323 0.00259181 1.0
Co Co55 1 0.75303610 0.74547715 0.49532846 1.0
Co Co56 1 0.10656132 0.08937216 0.24700225 1.0
Co Co57 1 0.10558809 0.59541677 0.24334740 1.0
Co Co58 1 0.60478496 0.08767247 0.24174998 1.0
Co Co59 1 0.60522226 0.09813354 0.74850075 1.0
Co Co60 1 0.60836851 0.59328725 0.24699327 1.0
Co Co61 1 0.35341019 0.40681934 0.24219911 1.0
Co Co62 1 0.85640204 0.40961469 0.24658877 1.0
Co Co63 1 0.85937220 0.89958000 0.24324527 1.0
O O64 1 0.11909253 0.11110169 0.48934876 1.0
O O65 1 0.12864000 0.11985815 0.99451016 1.0
O O66 1 0.11886524 0.62428430 0.48408798 1.0
O O67 1 0.13105663 0.63248156 0.99229738 1.0
O O68 1 0.61703086 0.11384756 0.49050070 1.0
O O69 1 0.62975494 0.13284690 0.99818665 1.0
O O70 1 0.61525859 0.61204991 0.48734144 1.0
O O71 1 0.63149457 0.62956019 0.99108653 1.0
O O72 1 0.13263436 0.38844073 0.01707048 1.0
O O73 1 0.13590932 0.36864378 0.50386425 1.0
O O74 1 0.13719747 0.88332231 0.01881625 1.0
O O75 1 0.14000727 0.87870785 0.50471776 1.0
O O76 1 0.64073467 0.38791505 0.01783882 1.0
O O77 1 0.63182489 0.37049785 0.50434564 1.0
O O78 1 0.63154532 0.88825905 0.01691917 1.0
O O79 1 0.63496827 0.86426756 0.50141720 1.0
O O80 1 0.36293460 0.12301604 0.48740000 1.0
O O81 1 0.37842896 0.11014412 0.99470092 1.0
O O82 1 0.37076233 0.62435169 0.48467352 1.0
O O83 1 0.38148603 0.62182074 0.99209301 1.0
O O84 1 0.86911435 0.12066500 0.49084956 1.0
O O85 1 0.87771574 0.11974666 0.99820049 1.0
O O86 1 0.86949651 0.62588695 0.48839711 1.0
O O87 1 0.88230184 0.61194035 0.99062915 1.0
O O88 1 0.38803398 0.38510252 0.01824401 1.0
O O89 1 0.38501331 0.38706911 0.50361806 1.0
O O90 1 0.38180417 0.87700376 0.01647367 1.0
O O91 1 0.38404144 0.88566032 0.50402225 1.0
O O92 1 0.88309361 0.38200566 0.01696635 1.0
O O93 1 0.88041023 0.37722942 0.50543016 1.0
O O94 1 0.88507127 0.87728583 0.01558544 1.0
O O95 1 0.89023501 0.88238638 0.50305319 1.0
O O96 1 0.09536895 0.10501524 0.14558223 1.0
O O97 1 0.09629845 0.09249006 0.64579760 1.0
O O98 1 0.08686310 0.60381853 0.13761873 1.0
O O99 1 0.08002490 0.59437549 0.64221807 1.0
O O100 1 0.58687557 0.10761922 0.14010773 1.0
O O101 1 0.57889196 0.08944161 0.63902563 1.0
O O102 1 0.58987193 0.60695062 0.14313572 1.0
O O103 1 0.58151698 0.59102734 0.64225086 1.0
O O104 1 0.43241493 0.40008647 0.34770790 1.0
O O105 1 0.44940107 0.40254928 0.86093704 1.0
O O106 1 0.44054528 0.89804846 0.35718648 1.0
O O107 1 0.44874988 0.90226691 0.86467354 1.0
O O108 1 0.93204514 0.40494496 0.35342621 1.0
O O109 1 0.94818515 0.40263262 0.86584318 1.0
O O110 1 0.94154202 0.89879213 0.35252736 1.0
O O111 1 0.95178067 0.89774883 0.86061534 1.0
O O112 1 0.33204511 0.29080170 0.13668289 1.0
O O113 1 0.33374446 0.29268218 0.64127508 1.0
O O114 1 0.33978665 0.78026490 0.14137153 1.0
O O115 1 0.33277711 0.79590311 0.64497519 1.0
O O116 1 0.84645396 0.29008297 0.14524544 1.0
O O117 1 0.83210454 0.30035148 0.64820663 1.0
O O118 1 0.84293707 0.78332409 0.13903712 1.0
O O119 1 0.83131225 0.79550080 0.63909110 1.0
O O120 1 0.18448489 0.20064879 0.35473890 1.0
O O121 1 0.19506858 0.20603314 0.86838373 1.0
O O122 1 0.19244644 0.70610296 0.34885988 1.0
O O123 1 0.20449738 0.71472807 0.86138950 1.0
O O124 1 0.68177561 0.19249022 0.35057249 1.0
O O125 1 0.68365450 0.21061627 0.85398453 1.0
O O126 1 0.69716179 0.69692489 0.35581303 1.0
O O127 1 0.70767527 0.71154353 0.86289234 1.0
O O128 1 0.42223362 0.05592179 0.23864818 1.0
O O129 1 0.42244738 0.06508701 0.74568673 1.0
O O130 1 0.42730647 0.56891608 0.24757857 1.0
O O131 1 0.43130764 0.57480411 0.75876986 1.0
O O132 1 0.92415323 0.05706305 0.23923378 1.0
O O133 1 0.93517963 0.06474131 0.75188193 1.0
O O134 1 0.92671105 0.57003656 0.24730901 1.0
O O135 1 0.93298568 0.57450118 0.76188315 1.0
O O136 1 0.17278001 0.43439111 0.23775959 1.0
O O137 1 0.18240834 0.43811276 0.75303339 1.0
O O138 1 0.17362477 0.92737605 0.24805108 1.0
O O139 1 0.18255648 0.93390694 0.76160738 1.0
O O140 1 0.67308749 0.43057427 0.23874265 1.0
O O141 1 0.67837080 0.43652061 0.76113621 1.0
O O142 1 0.67776440 0.92852589 0.23761918 1.0
O O143 1 0.68566312 0.94252077 0.75290595 1.0
