Ba3Sr5Co4(CuO5)4
高熵材料 HEAMP-ID: mp-1076683 · 空间群: P1 (#1)
基础信息
化学式
Ba3Sr5Co4(CuO5)4
MP-ID
mp-1076683
元素数
5
位点数
144
密度
5.4157
g/cm³
体积
2,035.90
ų
晶胞参数 a
11.2152
Å
晶胞参数 b
11.1655
Å
晶胞参数 c
18.0849
Å
α 角
108.12
°
β 角
108.00
°
γ 角
89.88
°
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 |
|---|---|---|---|
| 5.44 | 16.2583 | 10.1 | (0,0,1) |
| 10.88 | 8.1291 | 10.8 | (0,0,2) |
| 16.36 | 5.4194 | 1.7 | (0,0,3) |
| 16.78 | 5.2831 | 3.4 | (0,2,-2) |
| 16.80 | 5.2772 | 5.1 | (0,2,0) |
| 21.87 | 4.0646 | 6.5 | (0,0,4) |
| 22.45 | 3.9606 | 5.3 | (2,2,-2) |
| 22.50 | 3.9521 | 5.4 | (2,-2,0) |
| 22.85 | 3.8921 | 2.1 | (0,2,-4) |
| 22.89 | 3.8850 | 3.7 | (0,2,2) |
| 23.11 | 3.8481 | 1.2 | (2,2,-1) |
| 23.15 | 3.8426 | 1.2 | (2,-2,1) |
| 25.01 | 3.5606 | 1.5 | (2,2,0) |
| 25.01 | 3.5604 | 2.6 | (2,2,-4) |
| 25.03 | 3.5580 | 1.3 | (2,-2,2) |
| 25.08 | 3.5506 | 2.8 | (2,-2,-2) |
| 27.43 | 3.2517 | 1.6 | (0,0,5) |
| 27.90 | 3.1978 | 2.2 | (2,2,1) |
| 27.90 | 3.1976 | 1.8 | (2,2,-5) |
| 27.91 | 3.1972 | 2.1 | (2,-2,3) |
| 27.98 | 3.1892 | 1.9 | (2,-2,-3) |
| 31.53 | 2.8372 | 82.9 | (2,-2,4) |
| 31.54 | 2.8367 | 83.1 | (2,2,2) |
| 31.54 | 2.8365 | 82.8 | (2,2,-6) |
能量属性
形成能/原子
-1.96111
eV/atom
能量/原子
-6.35302
eV/atom
凸包距离
0.1019
eV/atom
未修正能量
-5.7894
eV/atom
体积/原子
14.14
ų
c/a 比
1.6125
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
57.2310
μB
磁有序
FiM
磁性位点数
52
磁化强度/体积
0.028110
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
1.2961
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.7756
J/mol·K
Ω 参数
22.0731
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.104%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0592
越小混合越稳定
VEC
4.889
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.296
kJ/mol 且负值为放热混合
熵归一化
0.8053
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-1076683
参考引用
The crystal structure and related material properties of Ba3Sr5Co4(CuO5)4 were obtained from the Materials Project database (MP-ID: mp-1076683, 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_Ba3Sr5Co4(CuO5)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21515251
_cell_length_b 11.16550577
_cell_length_c 18.08489056
_cell_angle_alpha 108.11930443
_cell_angle_beta 108.00039908
_cell_angle_gamma 89.87717511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr5Co4(CuO5)4
_chemical_formula_sum 'Ba12 Sr20 Co16 Cu16 O80'
_cell_volume 2035.90257134
_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 0.30781400 0.05821200 0.11869600 1.0
Ba Ba1 1 0.30878800 0.55762400 0.11852200 1.0
Ba Ba2 1 0.80500300 0.05828600 0.11919400 1.0
Ba Ba3 1 0.80837200 0.55491200 0.11706600 1.0
Ba Ba4 1 0.18769800 0.94365700 0.38192100 1.0
Ba Ba5 1 0.18453800 0.93868600 0.87484100 1.0
Ba Ba6 1 0.68674400 0.43385800 0.87490700 1.0
Ba Ba7 1 0.05618600 0.31225300 0.11793300 1.0
Ba Ba8 1 0.05809500 0.81017200 0.11687900 1.0
Ba Ba9 1 0.55711200 0.30940800 0.11827300 1.0
Ba Ba10 1 0.55916600 0.81163600 0.11866000 1.0
Ba Ba11 1 0.93533200 0.68722600 0.87493700 1.0
Sr Sr12 1 0.30339600 0.05949300 0.61477500 1.0
Sr Sr13 1 0.30959400 0.55924200 0.61438400 1.0
Sr Sr14 1 0.80723100 0.05858200 0.61432500 1.0
Sr Sr15 1 0.80188000 0.55878800 0.61265300 1.0
Sr Sr16 1 0.19447000 0.44451100 0.39029300 1.0
Sr Sr17 1 0.19383600 0.43969100 0.88322100 1.0
Sr Sr18 1 0.69405700 0.44440300 0.38978200 1.0
Sr Sr19 1 0.69459700 0.94412000 0.38948500 1.0
Sr Sr20 1 0.69146700 0.94256800 0.88454400 1.0
Sr Sr21 1 0.05241400 0.30544100 0.61350500 1.0
Sr Sr22 1 0.05556100 0.80270000 0.61245900 1.0
Sr Sr23 1 0.55738800 0.30510300 0.61282400 1.0
Sr Sr24 1 0.55534900 0.80250500 0.61248100 1.0
Sr Sr25 1 0.44286500 0.19546200 0.38921000 1.0
Sr Sr26 1 0.44040200 0.19188400 0.88408800 1.0
Sr Sr27 1 0.44520400 0.69580600 0.39019600 1.0
Sr Sr28 1 0.44520700 0.69335100 0.88354800 1.0
Sr Sr29 1 0.94334200 0.19538400 0.39008700 1.0
Sr Sr30 1 0.94203000 0.19304200 0.88454000 1.0
Sr Sr31 1 0.94244200 0.69335300 0.38983700 1.0
Co Co32 1 0.99149400 0.99785700 0.99217400 1.0
Co Co33 1 0.99999900 0.00079200 0.50478700 1.0
Co Co34 1 0.99164200 0.49007600 0.98804100 1.0
Co Co35 1 0.00204200 0.50019300 0.50279500 1.0
Co Co36 1 0.49407000 0.99448600 0.98546100 1.0
Co Co37 1 0.50222400 0.00232100 0.50485400 1.0
Co Co38 1 0.49440500 0.49271500 0.98906200 1.0
Co Co39 1 0.50074100 0.49981300 0.50168100 1.0
Co Co40 1 0.24310400 0.24546800 0.98847400 1.0
Co Co41 1 0.25178700 0.25440800 0.50580400 1.0
Co Co42 1 0.24781400 0.74389400 0.98978800 1.0
Co Co43 1 0.25266200 0.75115500 0.50366200 1.0
Co Co44 1 0.74276400 0.24207200 0.98917100 1.0
Co Co45 1 0.75111200 0.25098200 0.50202600 1.0
Co Co46 1 0.74331100 0.74541900 0.99019900 1.0
Co Co47 1 0.75055100 0.75241900 0.50261800 1.0
Cu Cu48 1 0.11884000 0.11131000 0.25392200 1.0
Cu Cu49 1 0.11198000 0.10293900 0.74612800 1.0
Cu Cu50 1 0.12132700 0.60340800 0.25726300 1.0
Cu Cu51 1 0.11889500 0.59438800 0.74591700 1.0
Cu Cu52 1 0.62271600 0.11087500 0.25844200 1.0
Cu Cu53 1 0.61232100 0.09429600 0.74783400 1.0
Cu Cu54 1 0.62091300 0.60734100 0.25682500 1.0
Cu Cu55 1 0.61118600 0.60266100 0.74625600 1.0
Cu Cu56 1 0.37155800 0.39910400 0.25685500 1.0
Cu Cu57 1 0.36109400 0.39746700 0.74759200 1.0
Cu Cu58 1 0.37432200 0.89823800 0.25447000 1.0
Cu Cu59 1 0.36736800 0.89954000 0.74616100 1.0
Cu Cu60 1 0.87026200 0.39820300 0.25657600 1.0
Cu Cu61 1 0.86787300 0.39193600 0.74403200 1.0
Cu Cu62 1 0.86892400 0.89727600 0.25587600 1.0
Cu Cu63 1 0.85811800 0.90372200 0.74771400 1.0
O O64 1 0.13088700 0.13630300 0.49910700 1.0
O O65 1 0.12675500 0.13614300 0.99311700 1.0
O O66 1 0.13234900 0.63223000 0.49738900 1.0
O O67 1 0.13341900 0.63099200 0.99249700 1.0
O O68 1 0.63042300 0.13268600 0.49568400 1.0
O O69 1 0.62084400 0.12369800 0.99160700 1.0
O O70 1 0.63191900 0.63262200 0.49625000 1.0
O O71 1 0.63005300 0.62973800 0.99292000 1.0
O O72 1 0.11505600 0.38336900 0.99580200 1.0
O O73 1 0.11981600 0.38583700 0.50624800 1.0
O O74 1 0.11119200 0.88577700 0.99743800 1.0
O O75 1 0.11761000 0.88530000 0.50809000 1.0
O O76 1 0.61118800 0.37756100 0.99573200 1.0
O O77 1 0.61989300 0.38609200 0.50649600 1.0
O O78 1 0.61088500 0.88045000 0.99710400 1.0
O O79 1 0.61917900 0.88661000 0.50679700 1.0
O O80 1 0.38436700 0.11641400 0.49899500 1.0
O O81 1 0.37725000 0.11112400 0.99110500 1.0
O O82 1 0.38222600 0.61340200 0.49589400 1.0
O O83 1 0.38221100 0.61159700 0.99220400 1.0
O O84 1 0.87982600 0.11305600 0.49565800 1.0
O O85 1 0.87551300 0.11369400 0.99440100 1.0
O O86 1 0.88228400 0.61302200 0.49685600 1.0
O O87 1 0.88221600 0.61173400 0.99291600 1.0
O O88 1 0.36242900 0.36472000 0.99673300 1.0
O O89 1 0.36950800 0.37040000 0.50613600 1.0
O O90 1 0.36400900 0.86393400 0.99541100 1.0
O O91 1 0.37017900 0.87085700 0.50789700 1.0
O O92 1 0.86938800 0.36593900 0.99606300 1.0
O O93 1 0.86999400 0.37097400 0.50706100 1.0
O O94 1 0.86039700 0.86629000 0.99787500 1.0
O O95 1 0.86911600 0.87035900 0.50731100 1.0
O O96 1 0.06523700 0.08290700 0.14130400 1.0
O O97 1 0.06709000 0.08992400 0.63503200 1.0
O O98 1 0.07419700 0.58284600 0.14620300 1.0
O O99 1 0.08042000 0.58869500 0.63702100 1.0
O O100 1 0.57214200 0.08378600 0.14705700 1.0
O O101 1 0.57657700 0.08959600 0.63850700 1.0
O O102 1 0.57274000 0.58079400 0.14466500 1.0
O O103 1 0.56958400 0.58810100 0.63500200 1.0
O O104 1 0.44242400 0.41044300 0.36660200 1.0
O O105 1 0.42826200 0.41129700 0.85961800 1.0
O O106 1 0.44122100 0.90898900 0.36395000 1.0
O O107 1 0.43604700 0.91477100 0.85867200 1.0
O O108 1 0.94145300 0.40943200 0.36619400 1.0
O O109 1 0.93824600 0.41094700 0.85672300 1.0
O O110 1 0.93022800 0.90668800 0.36555200 1.0
O O111 1 0.92570500 0.92640700 0.86127600 1.0
O O112 1 0.32181500 0.31428800 0.14462800 1.0
O O113 1 0.32557800 0.30168800 0.63636300 1.0
O O114 1 0.32462800 0.81176800 0.14221200 1.0
O O115 1 0.32841100 0.79681000 0.63575500 1.0
O O116 1 0.81967900 0.31314300 0.14433600 1.0
O O117 1 0.82152100 0.29300400 0.63330800 1.0
O O118 1 0.82234700 0.81221600 0.14364100 1.0
O O119 1 0.82435700 0.80106900 0.63780200 1.0
O O120 1 0.19032800 0.20530100 0.36455200 1.0
O O121 1 0.18563000 0.19554700 0.85922000 1.0
O O122 1 0.19292200 0.69621500 0.36796900 1.0
O O123 1 0.19157500 0.68492900 0.85833400 1.0
O O124 1 0.69303200 0.20787300 0.36823600 1.0
O O125 1 0.68535100 0.18255200 0.86031100 1.0
O O126 1 0.69076300 0.70549200 0.36693200 1.0
O O127 1 0.67659300 0.69707800 0.85962100 1.0
O O128 1 0.47409400 0.04509700 0.26253700 1.0
O O129 1 0.45044400 0.05425100 0.74821100 1.0
O O130 1 0.47155800 0.54381300 0.26254100 1.0
O O131 1 0.45118700 0.54883100 0.74864700 1.0
O O132 1 0.97593900 0.03913500 0.26375600 1.0
O O133 1 0.95098900 0.05327000 0.74919800 1.0
O O134 1 0.96972800 0.54315100 0.26140200 1.0
O O135 1 0.95837000 0.53110500 0.73595400 1.0
O O136 1 0.22036500 0.46369200 0.26176200 1.0
O O137 1 0.19990000 0.43916100 0.74650200 1.0
O O138 1 0.22803000 0.97949500 0.25158200 1.0
O O139 1 0.20718000 0.95935300 0.73644100 1.0
O O140 1 0.72118900 0.46806600 0.26235900 1.0
O O141 1 0.71286700 0.46402900 0.73869000 1.0
O O142 1 0.72183400 0.97156500 0.26200400 1.0
O O143 1 0.69484100 0.94033200 0.74649200 1.0
