Sr6Co4Bi2O15
高熵材料 HEAMP-ID: mp-704097 · 空间群: C222 (#21)
基础信息
化学式
Sr6Co4Bi2O15
MP-ID
mp-704097
元素数
4
位点数
108
密度
6.0585
g/cm³
体积
1,556.14
ų
晶胞参数 a
16.6949
Å
晶胞参数 b
16.6949
Å
晶胞参数 c
5.5832
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.13
°
空间群
C222
点群
222
晶体系统
Orthorhombic
Bravais 格子
oC
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 |
|---|---|---|---|
| 7.48 | 11.8184 | 7.8 | (1,-1,0) |
| 7.50 | 11.7917 | 8.6 | (1,1,0) |
| 10.60 | 8.3474 | 3.0 | (2,0,0) |
| 16.74 | 5.2950 | 1.8 | (1,0,1) |
| 19.85 | 4.4727 | 4.1 | (2,-1,1) |
| 19.86 | 4.4698 | 4.4 | (2,1,1) |
| 22.56 | 3.9415 | 17.1 | (3,0,1) |
| 22.57 | 3.9395 | 1.1 | (3,-3,0) |
| 22.62 | 3.9306 | 1.0 | (3,3,0) |
| 23.81 | 3.7365 | 3.6 | (4,-2,0) |
| 23.86 | 3.7297 | 3.3 | (4,2,0) |
| 27.20 | 3.2790 | 26.4 | (4,-1,1) |
| 27.22 | 3.2767 | 28.6 | (4,1,1) |
| 30.25 | 2.9546 | 18.9 | (4,-4,0) |
| 30.32 | 2.9479 | 18.3 | (4,4,0) |
| 31.19 | 2.8679 | 1.2 | (4,-3,1) |
| 31.21 | 2.8660 | 2.5 | (5,-3,0) |
| 31.21 | 2.8656 | 100.0 | (5,0,1) |
| 31.24 | 2.8633 | 1.1 | (4,3,1) |
| 31.27 | 2.8603 | 2.0 | (5,3,0) |
| 31.67 | 2.8252 | 1.5 | (5,-1,1) |
| 31.69 | 2.8234 | 1.5 | (5,1,1) |
| 32.06 | 2.7916 | 44.6 | (0,0,2) |
| 32.17 | 2.7825 | 1.0 | (6,0,0) |
能量属性
形成能/原子
-2.18191
eV/atom
能量/原子
-6.65183
eV/atom
凸包距离
0.0282
eV/atom
未修正能量
-6.0275
eV/atom
体积/原子
14.41
ų
c/a 比
0.3344
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
50.4470
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.032420
μB/ų
弹性属性
弹性数据暂不开放
特征分析
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
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1365
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4486
J/mol·K
Ω 参数
5.2794
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.948%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0470
越小混合越稳定
VEC
4.370
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.013
kJ/mol 且负值为放热混合
熵归一化
0.8198
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-704097
参考引用
The crystal structure and related material properties of Sr6Co4Bi2O15 were obtained from the Materials Project database (MP-ID: mp-704097, 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_Sr6Co4Bi2O15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.69490432
_cell_length_b 16.69490432
_cell_length_c 5.58319600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.12962205
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr6Co4Bi2O15
_chemical_formula_sum 'Sr24 Co16 Bi8 O60'
_cell_volume 1556.14345820
_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 0.87762300 0.77144100 0.25128900 1.0
Sr Sr1 1 0.22855900 0.12237700 0.74871100 1.0
Sr Sr2 1 0.38809800 0.27776900 0.75186600 1.0
Sr Sr3 1 0.37663200 0.73084900 0.75048700 1.0
Sr Sr4 1 0.88736800 0.22433400 0.25349000 1.0
Sr Sr5 1 0.61190200 0.72223100 0.75186600 1.0
Sr Sr6 1 0.84025200 0.49278300 0.75923900 1.0
Sr Sr7 1 0.77144100 0.87762300 0.74871100 1.0
Sr Sr8 1 0.27776900 0.38809800 0.24813400 1.0
Sr Sr9 1 0.26915100 0.62336800 0.24951300 1.0
Sr Sr10 1 0.22433400 0.88736800 0.74651000 1.0
Sr Sr11 1 0.12237700 0.22855900 0.25128900 1.0
Sr Sr12 1 0.72223100 0.61190200 0.24813400 1.0
Sr Sr13 1 0.77566600 0.11263200 0.74651000 1.0
Sr Sr14 1 0.33998900 0.00380400 0.24828300 1.0
Sr Sr15 1 0.66001100 0.99619600 0.24828300 1.0
Sr Sr16 1 0.11263200 0.77566600 0.25349000 1.0
Sr Sr17 1 0.73084900 0.37663200 0.24951300 1.0
Sr Sr18 1 0.00380400 0.33998900 0.75171700 1.0
Sr Sr19 1 0.62336800 0.26915100 0.75048700 1.0
Sr Sr20 1 0.99619600 0.66001100 0.75171700 1.0
Sr Sr21 1 0.49278300 0.84025200 0.24076100 1.0
Sr Sr22 1 0.50721700 0.15974800 0.24076100 1.0
Sr Sr23 1 0.15974800 0.50721700 0.75923900 1.0
Co Co24 1 0.41318600 0.91799400 0.74718600 1.0
Co Co25 1 0.68481500 0.79736500 0.24708200 1.0
Co Co26 1 0.79736500 0.68481500 0.75291800 1.0
Co Co27 1 0.09045300 0.41492700 0.26026500 1.0
Co Co28 1 0.41492700 0.09045300 0.73973500 1.0
Co Co29 1 0.29783200 0.81524400 0.24907000 1.0
Co Co30 1 0.90954700 0.58507300 0.26026500 1.0
Co Co31 1 0.58681400 0.08200600 0.74718600 1.0
Co Co32 1 0.81524400 0.29783200 0.75093000 1.0
Co Co33 1 0.91799400 0.41318600 0.25281400 1.0
Co Co34 1 0.70216800 0.18475600 0.24907000 1.0
Co Co35 1 0.20263500 0.31518500 0.75291800 1.0
Co Co36 1 0.08200600 0.58681400 0.25281400 1.0
Co Co37 1 0.58507300 0.90954700 0.73973500 1.0
Co Co38 1 0.18475600 0.70216800 0.75093000 1.0
Co Co39 1 0.31518500 0.20263500 0.24708200 1.0
Bi Bi40 1 0.11785400 0.00495200 0.22955000 1.0
Bi Bi41 1 0.49390300 0.61763400 0.26969200 1.0
Bi Bi42 1 0.00495200 0.11785400 0.77045000 1.0
Bi Bi43 1 0.61763400 0.49390300 0.73030800 1.0
Bi Bi44 1 0.88214600 0.99504800 0.22955000 1.0
Bi Bi45 1 0.50609700 0.38236600 0.26969200 1.0
Bi Bi46 1 0.99504800 0.88214600 0.77045000 1.0
Bi Bi47 1 0.38236600 0.50609700 0.73030800 1.0
O O48 1 0.74283800 0.74283800 0.50000000 1.0
O O49 1 0.99376800 0.87064300 0.15113800 1.0
O O50 1 0.29341500 0.59661600 0.77602900 1.0
O O51 1 0.16337700 0.50513800 0.24005200 1.0
O O52 1 0.63966000 0.12921400 0.00649900 1.0
O O53 1 0.86773000 0.36462300 0.51620200 1.0
O O54 1 0.75721700 0.24278300 0.00000000 1.0
O O55 1 0.86383600 0.63300400 0.98915300 1.0
O O56 1 0.40338400 0.70658500 0.22397100 1.0
O O57 1 0.70374200 0.59296000 0.77277200 1.0
O O58 1 0.63537700 0.13227000 0.48379800 1.0
O O59 1 0.90765200 0.20381700 0.72757600 1.0
O O60 1 0.70658500 0.40338400 0.77602900 1.0
O O61 1 0.66340700 0.99641900 0.74456300 1.0
O O62 1 0.50513800 0.16337700 0.75994800 1.0
O O63 1 0.75232200 0.24767800 0.50000000 1.0
O O64 1 0.36034000 0.87078600 0.00649900 1.0
O O65 1 0.12921400 0.63966000 0.99350100 1.0
O O66 1 0.74851800 0.74851800 0.00000000 1.0
O O67 1 0.59661600 0.29341500 0.22397100 1.0
O O68 1 0.62717400 0.86203900 0.48233200 1.0
O O69 1 0.36462300 0.86773000 0.48379800 1.0
O O70 1 0.50651900 0.37062300 0.65050300 1.0
O O71 1 0.59296000 0.70374200 0.22722800 1.0
O O72 1 0.24278300 0.75721700 0.00000000 1.0
O O73 1 0.00623200 0.12935700 0.15113800 1.0
O O74 1 0.49348100 0.62937700 0.65050300 1.0
O O75 1 0.63300400 0.86383600 0.01084700 1.0
O O76 1 0.49486200 0.83662300 0.75994800 1.0
O O77 1 0.50000000 0.00000000 0.74243100 1.0
O O78 1 0.20381700 0.90765200 0.27242400 1.0
O O79 1 0.25148200 0.25148200 0.00000000 1.0
O O80 1 0.83662300 0.49486200 0.24005200 1.0
O O81 1 0.37282600 0.13796100 0.48233200 1.0
O O82 1 0.12935700 0.00623200 0.84886200 1.0
O O83 1 0.09234800 0.79618300 0.72757600 1.0
O O84 1 0.79618300 0.09234800 0.27242400 1.0
O O85 1 0.99641900 0.66340700 0.25543700 1.0
O O86 1 0.13227000 0.63537700 0.51620200 1.0
O O87 1 0.09699700 0.20679200 0.72487100 1.0
O O88 1 0.87064300 0.99376800 0.84886200 1.0
O O89 1 0.40704000 0.29625800 0.22722800 1.0
O O90 1 0.50000000 0.00000000 0.24271700 1.0
O O91 1 0.00000000 0.50000000 0.75728300 1.0
O O92 1 0.79320800 0.90300300 0.27512900 1.0
O O93 1 0.25716200 0.25716200 0.50000000 1.0
O O94 1 0.29625800 0.40704000 0.77277200 1.0
O O95 1 0.13796100 0.37282600 0.51766800 1.0
O O96 1 0.24767800 0.75232200 0.50000000 1.0
O O97 1 0.00358100 0.33659300 0.25543700 1.0
O O98 1 0.87078600 0.36034000 0.99350100 1.0
O O99 1 0.90300300 0.79320800 0.72487100 1.0
O O100 1 0.86203900 0.62717400 0.51766800 1.0
O O101 1 0.36699600 0.13616400 0.01084700 1.0
O O102 1 0.00000000 0.50000000 0.25756900 1.0
O O103 1 0.13616400 0.36699600 0.98915300 1.0
O O104 1 0.33659300 0.00358100 0.74456300 1.0
O O105 1 0.37062300 0.50651900 0.34949700 1.0
O O106 1 0.20679200 0.09699700 0.27512900 1.0
O O107 1 0.62937700 0.49348100 0.34949700 1.0
