BaSr7Fe7CoO20
高熵材料 HEAMP-ID: mp-1076892 · 空间群: P1 (#1)
基础信息
化学式
BaSr7Fe7CoO20
MP-ID
mp-1076892
元素数
5
位点数
144
密度
4.9090
g/cm³
体积
2,057.35
ų
晶胞参数 a
11.1470
Å
晶胞参数 b
11.5260
Å
晶胞参数 c
17.9240
Å
α 角
108.97
°
β 角
108.09
°
γ 角
89.91
°
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 |
|---|---|---|---|
| 5.52 | 16.0131 | 2.3 | (0,0,1) |
| 11.05 | 8.0065 | 31.0 | (0,0,2) |
| 16.33 | 5.4286 | 1.6 | (0,2,-2) |
| 16.37 | 5.4164 | 2.9 | (0,2,0) |
| 22.17 | 4.0094 | 6.8 | (2,2,-2) |
| 22.21 | 4.0033 | 6.6 | (2,-2,0) |
| 22.21 | 4.0033 | 3.1 | (0,0,4) |
| 22.67 | 3.9229 | 7.4 | (0,2,-4) |
| 22.75 | 3.9092 | 9.5 | (0,2,2) |
| 24.82 | 3.5875 | 4.0 | (2,2,-4) |
| 24.83 | 3.5852 | 1.4 | (2,-2,2) |
| 24.85 | 3.5825 | 1.6 | (2,2,0) |
| 24.90 | 3.5762 | 4.2 | (2,-2,-2) |
| 31.04 | 2.8815 | 90.8 | (0,4,-2) |
| 31.55 | 2.8354 | 69.8 | (2,2,-6) |
| 31.56 | 2.8352 | 71.8 | (2,-2,4) |
| 31.61 | 2.8304 | 72.3 | (2,2,2) |
| 31.66 | 2.8263 | 70.2 | (2,-2,-4) |
| 31.92 | 2.8036 | 4.8 | (0,2,-6) |
| 32.02 | 2.7952 | 3.7 | (0,2,4) |
| 32.12 | 2.7867 | 100.0 | (4,0,-2) |
| 33.58 | 2.6688 | 5.0 | (0,0,6) |
| 35.48 | 2.5301 | 2.5 | (2,4,-4) |
| 35.51 | 2.5280 | 1.8 | (2,4,-2) |
能量属性
形成能/原子
-1.63665
eV/atom
能量/原子
-6.61300
eV/atom
凸包距离
0.7008
eV/atom
未修正能量
-5.7472
eV/atom
体积/原子
14.29
ų
c/a 比
1.6080
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
2.2339
μB
磁有序
FiM
磁性位点数
31
磁化强度/体积
0.001090
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
1.1625
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6649
J/mol·K
Ω 参数
296.8747
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.203%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0617
越小混合越稳定
VEC
4.472
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.022
kJ/mol 且负值为放热混合
熵归一化
0.7223
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-1076892
参考引用
The crystal structure and related material properties of BaSr7Fe7CoO20 were obtained from the Materials Project database (MP-ID: mp-1076892, 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_BaSr7Fe7CoO20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14696464
_cell_length_b 11.52594845
_cell_length_c 17.92394571
_cell_angle_alpha 108.97392709
_cell_angle_beta 108.09277640
_cell_angle_gamma 89.91340794
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr7Fe7CoO20
_chemical_formula_sum 'Ba4 Sr28 Fe28 Co4 O80'
_cell_volume 2057.34556166
_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
Ba Ba0 1 0.30985100 0.06137600 0.11372600 1.0
Ba Ba1 1 0.30538000 0.56266200 0.11369700 1.0
Ba Ba2 1 0.81050200 0.06133000 0.11400300 1.0
Ba Ba3 1 0.05474200 0.80460000 0.11319700 1.0
Sr Sr4 1 0.30545900 0.06495400 0.60929300 1.0
Sr Sr5 1 0.30554500 0.56367100 0.60956900 1.0
Sr Sr6 1 0.80575500 0.06529000 0.60892000 1.0
Sr Sr7 1 0.80704600 0.56371700 0.10833300 1.0
Sr Sr8 1 0.80585300 0.56376600 0.60902600 1.0
Sr Sr9 1 0.19770400 0.43880000 0.39153900 1.0
Sr Sr10 1 0.19007000 0.43521800 0.88952700 1.0
Sr Sr11 1 0.19736500 0.93502600 0.39313700 1.0
Sr Sr12 1 0.19668900 0.93692000 0.88923900 1.0
Sr Sr13 1 0.69645500 0.43704600 0.39067600 1.0
Sr Sr14 1 0.69820000 0.43377400 0.88899500 1.0
Sr Sr15 1 0.69759100 0.93482800 0.39227100 1.0
Sr Sr16 1 0.69620500 0.93804300 0.88919600 1.0
Sr Sr17 1 0.05690500 0.29550400 0.10738500 1.0
Sr Sr18 1 0.05604600 0.29469200 0.60985900 1.0
Sr Sr19 1 0.05557500 0.79595900 0.60952500 1.0
Sr Sr20 1 0.55456000 0.29313100 0.10711800 1.0
Sr Sr21 1 0.55587400 0.29423300 0.60942900 1.0
Sr Sr22 1 0.56068500 0.79314600 0.10888200 1.0
Sr Sr23 1 0.55631300 0.79585900 0.60929400 1.0
Sr Sr24 1 0.44753200 0.20705500 0.39523700 1.0
Sr Sr25 1 0.44784500 0.20237000 0.88916300 1.0
Sr Sr26 1 0.44742700 0.70359200 0.39354100 1.0
Sr Sr27 1 0.44754700 0.70385600 0.88922500 1.0
Sr Sr28 1 0.94870500 0.20763400 0.39410000 1.0
Sr Sr29 1 0.94467200 0.20689500 0.88854500 1.0
Sr Sr30 1 0.94753400 0.70313200 0.39268800 1.0
Sr Sr31 1 0.94474100 0.70649300 0.88810200 1.0
Fe Fe32 1 0.00303900 0.99878900 0.49917900 1.0
Fe Fe33 1 0.00476400 0.50071400 0.50170200 1.0
Fe Fe34 1 0.50399600 0.99890600 0.49947400 1.0
Fe Fe35 1 0.50003800 0.49530500 0.99258100 1.0
Fe Fe36 1 0.50456500 0.50023800 0.50172700 1.0
Fe Fe37 1 0.24974800 0.24548300 0.99313100 1.0
Fe Fe38 1 0.25355500 0.25045200 0.49991400 1.0
Fe Fe39 1 0.24980400 0.74719300 0.99063700 1.0
Fe Fe40 1 0.25481800 0.75109100 0.50232400 1.0
Fe Fe41 1 0.75384900 0.24924200 0.99858800 1.0
Fe Fe42 1 0.75404800 0.24998400 0.49960600 1.0
Fe Fe43 1 0.75471100 0.75057600 0.50132000 1.0
Fe Fe44 1 0.11639300 0.09816000 0.26084400 1.0
Fe Fe45 1 0.10700600 0.08929800 0.74853400 1.0
Fe Fe46 1 0.10482500 0.58981900 0.25234200 1.0
Fe Fe47 1 0.10722900 0.58911300 0.74873300 1.0
Fe Fe48 1 0.61534300 0.09441700 0.25729800 1.0
Fe Fe49 1 0.60692700 0.08970500 0.74846700 1.0
Fe Fe50 1 0.61395900 0.59054000 0.25283900 1.0
Fe Fe51 1 0.60560000 0.58832500 0.74742800 1.0
Fe Fe52 1 0.35957100 0.40926200 0.25252900 1.0
Fe Fe53 1 0.35686100 0.40865800 0.74925900 1.0
Fe Fe54 1 0.36814700 0.91215100 0.25639600 1.0
Fe Fe55 1 0.35709400 0.90840000 0.74718800 1.0
Fe Fe56 1 0.85788100 0.41052000 0.24968000 1.0
Fe Fe57 1 0.85595300 0.40920900 0.74681800 1.0
Fe Fe58 1 0.85943000 0.90750800 0.25657700 1.0
Fe Fe59 1 0.85615600 0.90913700 0.74565400 1.0
Co Co60 1 0.99799500 0.99612300 0.98733200 1.0
Co Co61 1 0.99998600 0.49907600 0.99611500 1.0
Co Co62 1 0.49898300 0.99537600 0.98998300 1.0
Co Co63 1 0.74714800 0.74297900 0.98677100 1.0
O O64 1 0.12444700 0.12264000 0.49328900 1.0
O O65 1 0.11899800 0.12014300 0.98816400 1.0
O O66 1 0.12433800 0.62216900 0.49319600 1.0
O O67 1 0.12072700 0.62303800 0.98777300 1.0
O O68 1 0.62487900 0.12234500 0.49279300 1.0
O O69 1 0.62553900 0.12425100 0.98943200 1.0
O O70 1 0.62448900 0.62156300 0.49223200 1.0
O O71 1 0.61982100 0.61433200 0.98865600 1.0
O O72 1 0.12747100 0.37106500 0.00146900 1.0
O O73 1 0.13226400 0.38008700 0.51029500 1.0
O O74 1 0.12719200 0.87495700 0.99830800 1.0
O O75 1 0.13302000 0.87771300 0.50995800 1.0
O O76 1 0.62976800 0.37784400 0.00504900 1.0
O O77 1 0.63292000 0.37880400 0.50917200 1.0
O O78 1 0.63734900 0.86150400 0.00315200 1.0
O O79 1 0.63347600 0.87738800 0.50964300 1.0
O O80 1 0.37467200 0.11938900 0.49340800 1.0
O O81 1 0.36998700 0.12320000 0.98793700 1.0
O O82 1 0.37446400 0.61973800 0.49300200 1.0
O O83 1 0.37313600 0.61650400 0.98891100 1.0
O O84 1 0.87543900 0.11993200 0.49356000 1.0
O O85 1 0.87628500 0.12085200 0.98834100 1.0
O O86 1 0.87527400 0.61898000 0.49302100 1.0
O O87 1 0.86329500 0.62506600 0.98823700 1.0
O O88 1 0.38080400 0.37790000 0.00168900 1.0
O O89 1 0.38425000 0.38309100 0.51198400 1.0
O O90 1 0.38170800 0.87058300 0.00270500 1.0
O O91 1 0.38241300 0.88028700 0.50935800 1.0
O O92 1 0.87753800 0.37981600 0.00326500 1.0
O O93 1 0.88422300 0.38289100 0.51004100 1.0
O O94 1 0.88053000 0.88217200 0.99802500 1.0
O O95 1 0.88335000 0.88084400 0.51044100 1.0
O O96 1 0.08738100 0.11301000 0.15660400 1.0
O O97 1 0.08271200 0.09568400 0.64053600 1.0
O O98 1 0.07315300 0.59324600 0.14424400 1.0
O O99 1 0.08246200 0.59609300 0.64057400 1.0
O O100 1 0.58586600 0.10712900 0.15191000 1.0
O O101 1 0.58205900 0.09505400 0.63996100 1.0
O O102 1 0.58444700 0.59659100 0.14456300 1.0
O O103 1 0.58125600 0.59539200 0.63927600 1.0
O O104 1 0.43970400 0.40282900 0.36179000 1.0
O O105 1 0.44135300 0.40271600 0.85741500 1.0
O O106 1 0.44740800 0.90208100 0.36480400 1.0
O O107 1 0.44264900 0.89883300 0.85314200 1.0
O O108 1 0.94225700 0.40469900 0.35898600 1.0
O O109 1 0.93765700 0.39939300 0.85225400 1.0
O O110 1 0.94173500 0.90404500 0.36659000 1.0
O O111 1 0.94308300 0.89671700 0.84973100 1.0
O O112 1 0.33170400 0.30691900 0.14026600 1.0
O O113 1 0.33095100 0.29507600 0.64045900 1.0
O O114 1 0.33803200 0.80817400 0.14494000 1.0
O O115 1 0.33013000 0.79420800 0.63786000 1.0
O O116 1 0.83165400 0.30525500 0.13763400 1.0
O O117 1 0.83026200 0.29547000 0.63775200 1.0
O O118 1 0.82919900 0.79573400 0.14890000 1.0
O O119 1 0.82884700 0.79385800 0.63665300 1.0
O O120 1 0.19638800 0.21335600 0.36980900 1.0
O O121 1 0.18983600 0.20282900 0.85749400 1.0
O O122 1 0.19112500 0.70415400 0.36185200 1.0
O O123 1 0.19250000 0.70227800 0.85756900 1.0
O O124 1 0.70046600 0.20902600 0.36668100 1.0
O O125 1 0.68840500 0.20309700 0.85739300 1.0
O O126 1 0.69790800 0.70447600 0.36294500 1.0
O O127 1 0.68911900 0.70412000 0.85501000 1.0
O O128 1 0.44890000 0.06411300 0.26308000 1.0
O O129 1 0.43439800 0.05929900 0.74783500 1.0
O O130 1 0.44729900 0.55937200 0.26015400 1.0
O O131 1 0.43419000 0.55839500 0.74834100 1.0
O O132 1 0.94854600 0.05540900 0.26193700 1.0
O O133 1 0.93422500 0.06049600 0.74742200 1.0
O O134 1 0.93205100 0.56354300 0.25261900 1.0
O O135 1 0.93510900 0.56012800 0.74803200 1.0
O O136 1 0.18677600 0.44078100 0.25134200 1.0
O O137 1 0.18467500 0.43888600 0.74949800 1.0
O O138 1 0.20163900 0.95212600 0.26139700 1.0
O O139 1 0.18527900 0.93894400 0.74850600 1.0
O O140 1 0.68609000 0.43671400 0.25036500 1.0
O O141 1 0.68349700 0.43907400 0.74817000 1.0
O O142 1 0.68703500 0.94031200 0.25336400 1.0
O O143 1 0.68472400 0.93945800 0.74842900 1.0
