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Sr2Cu3(SO)2

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-7112 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr2Cu3(SO)2
MP-ID
mp-7112
元素数
4
位点数
9
密度
5.3817
g/cm³
体积
142.55
ų
晶胞参数 a
9.6190
Å
晶胞参数 b
9.6190
Å
晶胞参数 c
9.6190
Å
α 角
156.40
°
β 角
156.40
°
γ 角
33.63
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
否
堆积分数
0.7400

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
19.28 4.6039 12.8 (2,2,-2)
23.11 3.8479 6.6 (1,0,0)
26.91 3.3126 1.8 (2,1,-1)
29.09 3.0693 8.2 (3,3,-3)
32.17 2.7823 13.1 (0,0,1)
33.32 2.6889 100.0 (3,2,-2)
33.65 2.6633 51.5 (1,1,0)
37.78 2.3812 50.6 (2,2,-1)
39.13 2.3020 5.8 (4,4,-4)
41.28 2.1870 24.8 (4,3,-3)
43.92 2.0614 2.7 (3,3,-2)
46.14 1.9674 55.0 (1,-1,1)
49.50 1.8416 1.2 (5,5,-5)
50.26 1.8154 1.8 (5,4,-4)
50.45 1.8091 3.4 (3,1,-1)
51.53 1.7736 9.3 (4,4,-3)
52.22 1.7517 1.8 (1,0,1)
55.48 1.6563 6.1 (4,2,-2)
58.10 1.5878 38.0 (3,2,-1)
60.27 1.5357 22.8 (5,5,-4)
60.31 1.5346 9.6 (6,6,-6)
62.06 1.4956 5.1 (5,3,-3)
63.62 1.4626 13.1 (4,3,-2)
67.31 1.3911 16.5 (0,0,2)
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能量属性

形成能/原子
-1.58997
eV/atom
能量/原子
-5.35144
eV/atom
凸包距离
0.1020
eV/atom
未修正能量
-5.0870
eV/atom
体积/原子
15.84
ų
c/a 比
1.0000

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
63.770
GPa
剪切模量 GVRH
41.762
GPa
杨氏模量 E
102.837
GPa
泊松比 ν
0.231
Pugh 比 K/G
1.527
维氏硬度估算
7.817
GPa
韧性
Ductile
各向异性
0.450
拉梅 λ
35.929
GPa

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
Cu · 0.333
元素家族
3d-TM
溶质分数
0.667
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
1.3689
高熵判据(>1.0 视为高熵)
混合熵 ΔS
11.3812
J/mol·K
Ω 参数
1.3697
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
38.857%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8664
越小混合越稳定
价电子浓度 VEC
6.333
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-6.519
kJ/mol 且负值为放热混合
熵归一化
0.9875
固溶体倾向
0
相趋势
IM

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.4500
均匀泊松比 ν
0.2310
Debye 温度
446.0
K
声速
3,086.0
m/s
均匀度
0.2310

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-7112
参考引用

The crystal structure and related material properties of Sr2Cu3(SO)2 were obtained from the Materials Project database (MP-ID: mp-7112, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Sr2Cu3(SO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.61901650
_cell_length_b   9.61901650
_cell_length_c   9.61901650
_cell_angle_alpha   156.39634766
_cell_angle_beta   156.39634766
_cell_angle_gamma   33.62554674
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cu3(SO)2
_chemical_formula_sum   'Sr2 Cu3 S2 O2'
_cell_volume   142.55485815
_cell_formula_units_Z   1
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  0.59176000  0.59176000  0.00000000  1.0
  Sr  Sr1  1  0.40824000  0.40824000  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu4  1  0.75000000  0.25000000  0.50000000  1.0
  S  S5  1  0.17411600  0.17411600  0.00000000  1.0
  S  S6  1  0.82588400  0.82588400  0.00000000  1.0
  O  O7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0
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