BaSr3Co2(CuO5)2
高熵材料 HEAMP-ID: mp-1076898 · 空间群: P1 (#1)
基础信息
化学式
BaSr3Co2(CuO5)2
MP-ID
mp-1076898
元素数
5
位点数
144
密度
5.3749
g/cm³
体积
1,989.93
ų
晶胞参数 a
11.1452
Å
晶胞参数 b
11.0988
Å
晶胞参数 c
17.9116
Å
α 角
108.11
°
β 角
108.21
°
γ 角
89.71
°
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 |
|---|---|---|---|
| 5.49 | 16.0871 | 5.3 | (0,0,1) |
| 11.00 | 8.0436 | 11.5 | (0,0,2) |
| 16.53 | 5.3624 | 1.1 | (0,0,3) |
| 16.90 | 5.2470 | 5.2 | (0,2,0) |
| 16.90 | 5.2450 | 3.4 | (0,2,-2) |
| 22.10 | 4.0218 | 4.4 | (0,0,4) |
| 22.56 | 3.9421 | 3.5 | (2,2,-2) |
| 22.67 | 3.9223 | 3.4 | (2,-2,0) |
| 23.06 | 3.8574 | 3.6 | (0,2,2) |
| 23.07 | 3.8550 | 2.0 | (0,2,-4) |
| 25.15 | 3.5406 | 1.5 | (2,2,0) |
| 25.16 | 3.5391 | 3.0 | (2,2,-4) |
| 25.26 | 3.5259 | 3.3 | (2,-2,-2) |
| 25.27 | 3.5250 | 1.3 | (2,-2,2) |
| 27.73 | 3.2174 | 1.1 | (0,0,5) |
| 28.09 | 3.1770 | 1.5 | (2,2,1) |
| 28.10 | 3.1754 | 1.1 | (2,2,-5) |
| 28.18 | 3.1663 | 1.2 | (2,-2,-3) |
| 28.19 | 3.1653 | 1.6 | (2,-2,3) |
| 31.78 | 2.8160 | 83.5 | (2,2,2) |
| 31.79 | 2.8145 | 81.6 | (2,2,-6) |
| 31.86 | 2.8085 | 80.8 | (2,-2,-4) |
| 31.88 | 2.8075 | 83.1 | (2,-2,4) |
| 32.13 | 2.7863 | 100.0 | (4,0,-2) |
能量属性
形成能/原子
-1.97238
eV/atom
能量/原子
-6.35800
eV/atom
凸包距离
0.0926
eV/atom
未修正能量
-5.7943
eV/atom
体积/原子
13.82
ų
c/a 比
1.6071
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
51.8517
μB
磁有序
FiM
磁性位点数
47
磁化强度/体积
0.026060
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
21.7472
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.650%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0567
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
0.7916
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-1076898
参考引用
The crystal structure and related material properties of BaSr3Co2(CuO5)2 were obtained from the Materials Project database (MP-ID: mp-1076898, 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_BaSr3Co2(CuO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14520354
_cell_length_b 11.09882857
_cell_length_c 17.91156818
_cell_angle_alpha 108.10982459
_cell_angle_beta 108.21403318
_cell_angle_gamma 89.71109436
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3Co2(CuO5)2
_chemical_formula_sum 'Ba8 Sr24 Co16 Cu16 O80'
_cell_volume 1989.92735558
_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 0.30834244 0.05618583 0.11895859 1.0
Ba Ba1 1 0.30957595 0.55707610 0.11881536 1.0
Ba Ba2 1 0.80836529 0.05937412 0.12017096 1.0
Ba Ba3 1 0.80703724 0.55681855 0.12002021 1.0
Ba Ba4 1 0.18324643 0.93970371 0.87408431 1.0
Ba Ba5 1 0.05774392 0.81125512 0.11863970 1.0
Ba Ba6 1 0.55642531 0.31315302 0.11884227 1.0
Ba Ba7 1 0.93298856 0.68502794 0.87444933 1.0
Sr Sr8 1 0.30270352 0.05865817 0.61458200 1.0
Sr Sr9 1 0.30655664 0.55965261 0.61243536 1.0
Sr Sr10 1 0.80616815 0.05583062 0.61364302 1.0
Sr Sr11 1 0.80470145 0.55742687 0.61117538 1.0
Sr Sr12 1 0.19197951 0.44525065 0.38796420 1.0
Sr Sr13 1 0.19125513 0.43938761 0.88412222 1.0
Sr Sr14 1 0.19016288 0.94623055 0.38719942 1.0
Sr Sr15 1 0.69139124 0.44371450 0.38717423 1.0
Sr Sr16 1 0.68873912 0.44234866 0.88454792 1.0
Sr Sr17 1 0.69094023 0.94457332 0.38774872 1.0
Sr Sr18 1 0.69043189 0.94209536 0.88414047 1.0
Sr Sr19 1 0.05674532 0.30815032 0.11233633 1.0
Sr Sr20 1 0.05035722 0.30663423 0.61433803 1.0
Sr Sr21 1 0.05447685 0.80443470 0.61176036 1.0
Sr Sr22 1 0.55841774 0.30650415 0.61477534 1.0
Sr Sr23 1 0.55853322 0.80593004 0.11177480 1.0
Sr Sr24 1 0.55712983 0.80319607 0.61281105 1.0
Sr Sr25 1 0.43766703 0.19643141 0.39003112 1.0
Sr Sr26 1 0.43728288 0.19717808 0.88383656 1.0
Sr Sr27 1 0.44472033 0.69469540 0.38958036 1.0
Sr Sr28 1 0.44448573 0.69108321 0.88376209 1.0
Sr Sr29 1 0.94557029 0.19400694 0.39031027 1.0
Sr Sr30 1 0.93981016 0.19309375 0.88344568 1.0
Sr Sr31 1 0.94116206 0.69597553 0.38984382 1.0
Co Co32 1 0.99017087 0.99889323 0.99029677 1.0
Co Co33 1 0.99854980 0.00072809 0.50104054 1.0
Co Co34 1 0.99384963 0.49349353 0.99066613 1.0
Co Co35 1 0.00001341 0.49882087 0.49936589 1.0
Co Co36 1 0.49287146 0.99360302 0.98787412 1.0
Co Co37 1 0.49809600 -0.00002536 0.50000030 1.0
Co Co38 1 0.49167160 0.49593839 0.98839667 1.0
Co Co39 1 0.49903176 0.49913048 0.49958179 1.0
Co Co40 1 0.24334990 0.24615081 0.98942212 1.0
Co Co41 1 0.24960337 0.25209258 0.50259926 1.0
Co Co42 1 0.24631492 0.74333128 0.98822088 1.0
Co Co43 1 0.25113784 0.75199626 0.49999594 1.0
Co Co44 1 0.73989829 0.24511886 0.98688673 1.0
Co Co45 1 0.74727906 0.24869557 0.49832618 1.0
Co Co46 1 0.74069874 0.74444294 0.99031160 1.0
Co Co47 1 0.74949038 0.74991158 0.49954083 1.0
Cu Cu48 1 0.12050190 0.11263607 0.25620937 1.0
Cu Cu49 1 0.11452165 0.10563604 0.74496290 1.0
Cu Cu50 1 0.12205651 0.60453334 0.25537110 1.0
Cu Cu51 1 0.11939585 0.59381747 0.74594567 1.0
Cu Cu52 1 0.62176231 0.10500771 0.25601311 1.0
Cu Cu53 1 0.61324457 0.10240869 0.74811417 1.0
Cu Cu54 1 0.62171847 0.61281831 0.25751458 1.0
Cu Cu55 1 0.61151003 0.60047782 0.74747377 1.0
Cu Cu56 1 0.36791644 0.39631987 0.25563597 1.0
Cu Cu57 1 0.36523515 0.39639192 0.74697299 1.0
Cu Cu58 1 0.37626907 0.89876091 0.25713550 1.0
Cu Cu59 1 0.36952050 0.89869899 0.74621426 1.0
Cu Cu60 1 0.87640615 0.39834507 0.25809139 1.0
Cu Cu61 1 0.86345874 0.38892802 0.74557817 1.0
Cu Cu62 1 0.86737951 0.89608194 0.25585985 1.0
Cu Cu63 1 0.85965924 0.90184069 0.74798160 1.0
O O64 1 0.11259307 0.11624783 0.49614005 1.0
O O65 1 0.10880950 0.11729630 0.99443552 1.0
O O66 1 0.11458963 0.61634093 0.49570959 1.0
O O67 1 0.11258515 0.60988568 0.99357805 1.0
O O68 1 0.61139408 0.11543380 0.49553993 1.0
O O69 1 0.60846380 0.11523275 0.99095593 1.0
O O70 1 0.61528455 0.61462528 0.49611169 1.0
O O71 1 0.61308567 0.61857940 0.99290626 1.0
O O72 1 0.12651731 0.36191609 0.99789202 1.0
O O73 1 0.13476286 0.36994655 0.50729899 1.0
O O74 1 0.13300821 0.86148113 0.99814080 1.0
O O75 1 0.13508406 0.86941934 0.50524994 1.0
O O76 1 0.62624331 0.36784384 0.99681018 1.0
O O77 1 0.63280195 0.36736983 0.50370347 1.0
O O78 1 0.63142232 0.86743942 0.99936743 1.0
O O79 1 0.63517872 0.86873722 0.50682311 1.0
O O80 1 0.36229789 0.13053943 0.49641103 1.0
O O81 1 0.35970521 0.12842966 0.99187187 1.0
O O82 1 0.36598751 0.63122500 0.49624961 1.0
O O83 1 0.36620461 0.62736558 0.99351664 1.0
O O84 1 0.86164674 0.12854027 0.49574866 1.0
O O85 1 0.86061757 0.13437281 0.99470783 1.0
O O86 1 0.86455180 0.62921536 0.49633079 1.0
O O87 1 0.85933132 0.62891483 0.99194740 1.0
O O88 1 0.37509804 0.38065012 0.99657583 1.0
O O89 1 0.38439600 0.38821829 0.50670001 1.0
O O90 1 0.38532884 0.87946697 0.99791219 1.0
O O91 1 0.38478951 0.88829505 0.50652138 1.0
O O92 1 0.87885212 0.38295739 0.99672584 1.0
O O93 1 0.88501665 0.38740949 0.50682487 1.0
O O94 1 0.87982218 0.88599842 0.99971832 1.0
O O95 1 0.88461372 0.88538227 0.50598163 1.0
O O96 1 0.07205836 0.09402809 0.14498808 1.0
O O97 1 0.06617684 0.08851088 0.63285086 1.0
O O98 1 0.07134048 0.57712483 0.14229370 1.0
O O99 1 0.08177883 0.58926549 0.63709092 1.0
O O100 1 0.57230627 0.08161330 0.14416482 1.0
O O101 1 0.57637087 0.08831318 0.63747918 1.0
O O102 1 0.57339240 0.59403784 0.14693895 1.0
O O103 1 0.57847166 0.58388385 0.63633690 1.0
O O104 1 0.43700375 0.41208240 0.36748062 1.0
O O105 1 0.43743525 0.41562040 0.85938250 1.0
O O106 1 0.43960873 0.90963371 0.36794858 1.0
O O107 1 0.43765465 0.91204413 0.85851854 1.0
O O108 1 0.94205174 0.40923879 0.36879658 1.0
O O109 1 0.93812742 0.41004830 0.85865966 1.0
O O110 1 0.93540483 0.91202224 0.36761281 1.0
O O111 1 0.92468691 0.92572867 0.86237481 1.0
O O112 1 0.32016611 0.31063747 0.14337635 1.0
O O113 1 0.32726595 0.29927849 0.63589767 1.0
O O114 1 0.33758425 0.81277182 0.14569560 1.0
O O115 1 0.33175378 0.80003570 0.63567935 1.0
O O116 1 0.83422529 0.31442528 0.14633252 1.0
O O117 1 0.81629787 0.29306576 0.63422635 1.0
O O118 1 0.82067240 0.81012358 0.14357011 1.0
O O119 1 0.82791362 0.80009004 0.63809847 1.0
O O120 1 0.18806538 0.20683441 0.36806708 1.0
O O121 1 0.18721490 0.19844484 0.85866626 1.0
O O122 1 0.19626081 0.70567233 0.36547396 1.0
O O123 1 0.19026003 0.68560622 0.85937602 1.0
O O124 1 0.69696960 0.20434042 0.36644805 1.0
O O125 1 0.68756943 0.19847516 0.86060560 1.0
O O126 1 0.69013297 0.70686429 0.36930732 1.0
O O127 1 0.67527485 0.69801554 0.86052970 1.0
O O128 1 0.47467859 0.04744877 0.26662446 1.0
O O129 1 0.45430999 0.05450667 0.74903371 1.0
O O130 1 0.47694928 0.53572759 0.26292893 1.0
O O131 1 0.44999403 0.54781759 0.74617803 1.0
O O132 1 0.97757190 0.03503492 0.26361662 1.0
O O133 1 0.95705461 0.04651741 0.74923766 1.0
O O134 1 0.97603805 0.54555551 0.26631104 1.0
O O135 1 0.96049768 0.52155904 0.73438162 1.0
O O136 1 0.21097237 0.45316840 0.25334692 1.0
O O137 1 0.20492181 0.43931643 0.74759556 1.0
O O138 1 0.22692179 0.97488585 0.26034580 1.0
O O139 1 0.21074823 0.96176836 0.73508254 1.0
O O140 1 0.72748339 0.47522965 0.26164411 1.0
O O141 1 0.70801142 0.45486108 0.75053994 1.0
O O142 1 0.71025413 0.95342143 0.25298145 1.0
O O143 1 0.69631596 0.94442539 0.74655719 1.0
