Ba3SrCoCu3O10
高熵材料 HEAMP-ID: mp-1100085 · 空间群: P1 (#1)
基础信息
化学式
Ba3SrCoCu3O10
MP-ID
mp-1100085
元素数
5
位点数
144
密度
5.7373
g/cm³
体积
2,105.11
ų
晶胞参数 a
11.4247
Å
晶胞参数 b
11.4172
Å
晶胞参数 c
18.0425
Å
α 角
108.42
°
β 角
108.48
°
γ 角
89.86
°
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 |
|---|---|---|---|
| 5.48 | 16.1389 | 2.5 | (0,0,1) |
| 10.96 | 8.0694 | 10.0 | (0,0,2) |
| 15.52 | 5.7083 | 1.0 | (1,1,-3) |
| 16.46 | 5.3839 | 5.6 | (0,2,0) |
| 16.48 | 5.3797 | 3.9 | (0,2,-2) |
| 16.48 | 5.3796 | 1.1 | (0,0,3) |
| 21.99 | 4.0428 | 9.9 | (2,2,-2) |
| 22.03 | 4.0347 | 11.9 | (0,0,4) |
| 22.04 | 4.0330 | 9.7 | (2,-2,0) |
| 22.70 | 3.9176 | 2.1 | (0,2,2) |
| 24.62 | 3.6163 | 1.8 | (2,2,0) |
| 24.64 | 3.6129 | 1.1 | (2,2,-4) |
| 24.67 | 3.6084 | 1.4 | (2,-2,-2) |
| 24.68 | 3.6067 | 1.4 | (2,-2,2) |
| 31.30 | 2.8575 | 85.6 | (2,2,2) |
| 31.32 | 2.8562 | 100.0 | (4,0,-2) |
| 31.34 | 2.8543 | 92.8 | (0,4,-2) |
| 31.34 | 2.8541 | 87.3 | (2,2,-6) |
| 31.35 | 2.8532 | 86.1 | (2,-2,-4) |
| 31.37 | 2.8515 | 86.4 | (2,-2,4) |
| 31.87 | 2.8082 | 1.3 | (0,2,-6) |
| 33.31 | 2.6898 | 1.2 | (0,0,6) |
| 38.61 | 2.3317 | 13.6 | (4,0,2) |
| 38.62 | 2.3315 | 14.1 | (0,4,2) |
能量属性
形成能/原子
-1.89307
eV/atom
能量/原子
-6.13529
eV/atom
凸包距离
0.1156
eV/atom
未修正能量
-5.6626
eV/atom
体积/原子
14.62
ų
c/a 比
1.5793
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
26.6770
μB
磁有序
FiM
磁性位点数
30
磁化强度/体积
0.012670
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
1.2450
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.3505
J/mol·K
Ω 参数
27.0150
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.342%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0661
越小混合越稳定
VEC
5.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.222
kJ/mol 且负值为放热混合
熵归一化
0.7735
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-1100085
参考引用
The crystal structure and related material properties of Ba3SrCoCu3O10 were obtained from the Materials Project database (MP-ID: mp-1100085, 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_Ba3SrCoCu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42472549
_cell_length_b 11.41716939
_cell_length_c 18.04246999
_cell_angle_alpha 108.42399399
_cell_angle_beta 108.48131282
_cell_angle_gamma 89.86002642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrCoCu3O10
_chemical_formula_sum 'Ba24 Sr8 Co8 Cu24 O80'
_cell_volume 2105.11415135
_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
Ba Ba0 1 0.30247132 0.05437394 0.11863043 1.0
Ba Ba1 1 0.30412881 0.06112321 0.62018239 1.0
Ba Ba2 1 0.30689230 0.55218008 0.11944574 1.0
Ba Ba3 1 0.80571819 0.05743123 0.12140195 1.0
Ba Ba4 1 0.80497538 0.55490700 0.12010916 1.0
Ba Ba5 1 0.80434659 0.55184789 0.61621890 1.0
Ba Ba6 1 0.18638720 0.44764691 0.38395838 1.0
Ba Ba7 1 0.18630402 0.95217409 0.38649877 1.0
Ba Ba8 1 0.18317181 0.94517661 0.87739213 1.0
Ba Ba9 1 0.69366981 0.44590577 0.38554524 1.0
Ba Ba10 1 0.68424828 0.44261591 0.87886730 1.0
Ba Ba11 1 0.69250540 0.94698314 0.38458978 1.0
Ba Ba12 1 0.68354339 0.94402183 0.87832828 1.0
Ba Ba13 1 0.05824904 0.31291385 0.11850890 1.0
Ba Ba14 1 0.05923265 0.81425309 0.11986957 1.0
Ba Ba15 1 0.55167529 0.31688621 0.12017989 1.0
Ba Ba16 1 0.55072524 0.81260817 0.11957999 1.0
Ba Ba17 1 0.55770192 0.81004820 0.61883709 1.0
Ba Ba18 1 0.43753010 0.18839473 0.38426928 1.0
Ba Ba19 1 0.44174533 0.68863586 0.38542488 1.0
Ba Ba20 1 0.43841324 0.69043400 0.87979255 1.0
Ba Ba21 1 0.93458156 0.18744753 0.87875520 1.0
Ba Ba22 1 0.93992553 0.68785352 0.38476182 1.0
Ba Ba23 1 0.93303495 0.68676805 0.87800353 1.0
Sr Sr24 1 0.30394124 0.55310785 0.60782693 1.0
Sr Sr25 1 0.80767987 0.05427527 0.61182797 1.0
Sr Sr26 1 0.19186504 0.43571349 0.88602701 1.0
Sr Sr27 1 0.05272399 0.30781001 0.61153204 1.0
Sr Sr28 1 0.05504276 0.80236981 0.60952685 1.0
Sr Sr29 1 0.54873233 0.30766409 0.60864514 1.0
Sr Sr30 1 0.44064546 0.19487781 0.88764824 1.0
Sr Sr31 1 0.94470963 0.19500425 0.39347359 1.0
Co Co32 1 0.99882741 0.00478978 0.99846974 1.0
Co Co33 1 0.99759421 0.50092272 0.99745959 1.0
Co Co34 1 0.49605481 0.00385956 0.99880180 1.0
Co Co35 1 0.50156564 0.00462562 0.50649936 1.0
Co Co36 1 0.48738354 0.49132526 0.99470703 1.0
Co Co37 1 0.24223099 0.74220281 0.99055142 1.0
Co Co38 1 0.74455446 0.24995082 0.00004089 1.0
Co Co39 1 0.74861385 0.75158047 0.00470865 1.0
Cu Cu40 1 0.00115251 0.00524127 0.50836751 1.0
Cu Cu41 1 0.00379854 0.50341447 0.50938049 1.0
Cu Cu42 1 0.49854938 0.50031615 0.50307272 1.0
Cu Cu43 1 0.24510779 0.24574303 0.99528706 1.0
Cu Cu44 1 0.24928960 0.25625440 0.50682821 1.0
Cu Cu45 1 0.24953619 0.75328343 0.50670683 1.0
Cu Cu46 1 0.75215858 0.25160179 0.50614589 1.0
Cu Cu47 1 0.75475335 0.75430573 0.50915543 1.0
Cu Cu48 1 0.11833746 0.10863292 0.25072908 1.0
Cu Cu49 1 0.11733928 0.10611870 0.74520947 1.0
Cu Cu50 1 0.12001993 0.60644229 0.24791605 1.0
Cu Cu51 1 0.12109043 0.59501925 0.75101867 1.0
Cu Cu52 1 0.62038155 0.10566023 0.24836826 1.0
Cu Cu53 1 0.61562219 0.11025936 0.74975164 1.0
Cu Cu54 1 0.62191991 0.60685386 0.24921839 1.0
Cu Cu55 1 0.61027198 0.59378170 0.74335217 1.0
Cu Cu56 1 0.37364260 0.39484560 0.25392048 1.0
Cu Cu57 1 0.36203079 0.39606316 0.74888910 1.0
Cu Cu58 1 0.37156085 0.89475388 0.25387303 1.0
Cu Cu59 1 0.36606555 0.89899008 0.75131287 1.0
Cu Cu60 1 0.87030609 0.38800014 0.24698321 1.0
Cu Cu61 1 0.86755073 0.39108207 0.74824445 1.0
Cu Cu62 1 0.87093782 0.89557099 0.24991737 1.0
Cu Cu63 1 0.86944080 0.90008023 0.74767604 1.0
O O64 1 0.11592156 0.13101788 0.50005292 1.0
O O65 1 0.12158668 0.12669369 0.99377646 1.0
O O66 1 0.12314845 0.62636983 0.50315066 1.0
O O67 1 0.13081042 0.63003697 0.99266825 1.0
O O68 1 0.61587818 0.11875271 0.50274224 1.0
O O69 1 0.62555797 0.13609421 0.99422955 1.0
O O70 1 0.62256582 0.62555840 0.50053093 1.0
O O71 1 0.63254793 0.63761718 0.99589902 1.0
O O72 1 0.10967902 0.38749414 0.99954546 1.0
O O73 1 0.12503696 0.37862756 0.50832072 1.0
O O74 1 0.10477652 0.88382789 0.99991184 1.0
O O75 1 0.12758163 0.87832864 0.50950463 1.0
O O76 1 0.60924506 0.38700636 0.00066133 1.0
O O77 1 0.62545807 0.36948233 0.50609618 1.0
O O78 1 0.60942321 0.88891070 0.00297049 1.0
O O79 1 0.63389874 0.88089176 0.51102245 1.0
O O80 1 0.37062367 0.13131657 0.50136694 1.0
O O81 1 0.37990288 0.11270882 0.99383190 1.0
O O82 1 0.36773856 0.62803294 0.50032574 1.0
O O83 1 0.37707120 0.60796611 0.99042813 1.0
O O84 1 0.87026521 0.12507365 0.49936817 1.0
O O85 1 0.87638307 0.10893375 0.99517446 1.0
O O86 1 0.87655118 0.62525244 0.50179638 1.0
O O87 1 0.88059253 0.61156611 0.99528367 1.0
O O88 1 0.36502323 0.36924629 0.99863422 1.0
O O89 1 0.37409202 0.37967080 0.50723004 1.0
O O90 1 0.35606760 0.86326952 0.00148138 1.0
O O91 1 0.38613981 0.89007340 0.50797168 1.0
O O92 1 0.85825315 0.36348030 0.00125128 1.0
O O93 1 0.88057985 0.37458500 0.50693635 1.0
O O94 1 0.85628502 0.86273293 0.00150285 1.0
O O95 1 0.88101043 0.88147214 0.51169985 1.0
O O96 1 0.06346819 0.08565604 0.13772731 1.0
O O97 1 0.06341916 0.09849827 0.63680648 1.0
O O98 1 0.06437788 0.58438374 0.13506432 1.0
O O99 1 0.08294869 0.58942990 0.64357857 1.0
O O100 1 0.56246019 0.08835140 0.13615944 1.0
O O101 1 0.56871027 0.09841164 0.64047242 1.0
O O102 1 0.56425316 0.58623130 0.13710700 1.0
O O103 1 0.56022989 0.57765586 0.63274610 1.0
O O104 1 0.43088154 0.41536424 0.36541698 1.0
O O105 1 0.42906304 0.40513981 0.85960115 1.0
O O106 1 0.43117064 0.91691394 0.36527303 1.0
O O107 1 0.42606221 0.91991285 0.86399630 1.0
O O108 1 0.92603689 0.39573384 0.35443290 1.0
O O109 1 0.93424973 0.41594067 0.86122075 1.0
O O110 1 0.92642882 0.91025364 0.35925303 1.0
O O111 1 0.92708264 0.91415498 0.85823138 1.0
O O112 1 0.31748582 0.30135200 0.14307100 1.0
O O113 1 0.31811699 0.30669901 0.63792299 1.0
O O114 1 0.31688464 0.79921930 0.14339953 1.0
O O115 1 0.32291643 0.79731242 0.64338876 1.0
O O116 1 0.81258896 0.30036357 0.13374824 1.0
O O117 1 0.82441383 0.29209411 0.63946581 1.0
O O118 1 0.82093184 0.80110283 0.13728599 1.0
O O119 1 0.82791443 0.80046363 0.63988308 1.0
O O120 1 0.17589140 0.20133905 0.36051457 1.0
O O121 1 0.18768316 0.19755784 0.85623799 1.0
O O122 1 0.17586239 0.70153893 0.35698300 1.0
O O123 1 0.18099650 0.69528838 0.86177266 1.0
O O124 1 0.68511895 0.19568989 0.35851650 1.0
O O125 1 0.67537777 0.20006383 0.86190608 1.0
O O126 1 0.67902660 0.69930515 0.35858054 1.0
O O127 1 0.67561093 0.69275544 0.85286783 1.0
O O128 1 0.49019858 0.00646510 0.24970567 1.0
O O129 1 0.48197725 0.02690498 0.75916351 1.0
O O130 1 0.49473248 0.50294507 0.25027298 1.0
O O131 1 0.46306909 0.52323571 0.74273178 1.0
O O132 1 0.98708799 0.02201423 0.25928332 1.0
O O133 1 0.97574526 0.02446981 0.74344649 1.0
O O134 1 0.99381789 0.50171829 0.24960448 1.0
O O135 1 0.97764221 0.51530079 0.74816207 1.0
O O136 1 0.24401267 0.49706680 0.24958320 1.0
O O137 1 0.21182710 0.45202650 0.75238409 1.0
O O138 1 0.23895939 0.99425657 0.24993000 1.0
O O139 1 0.21776990 0.97133625 0.73667414 1.0
O O140 1 0.74508559 0.49620544 0.25017611 1.0
O O141 1 0.71859764 0.46385808 0.73913626 1.0
O O142 1 0.73556314 0.98773261 0.24552866 1.0
O O143 1 0.73434813 0.99317004 0.74799755 1.0
