导航

HEAS Data Platform · 材料科学计算数据库

SrCu2O3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-5938 · 空间群: Cmmm (#65)

基础信息

化学式
SrCu2O3
MP-ID
mp-5938
元素数
3
位点数
6
密度
5.5093
g/cm³
体积
79.18
ų
晶胞参数 a
6.0611
Å
晶胞参数 b
6.0611
Å
晶胞参数 c
3.5099
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.11
°
空间群
Cmmm
点群
mmm
晶体系统
Orthorhombic
布拉维格子
Orthorhombic C
稳定性
否
堆积分数
0.5240

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
15.46 5.7328 2.9 (1,-1,0)
23.91 3.7220 1.5 (1,0,0)
25.38 3.5099 25.2 (0,0,1)
29.85 2.9934 75.0 (1,-1,1)
32.66 2.7417 74.6 (2,-1,0)
35.14 2.5536 100.0 (1,0,1)
40.64 2.2201 33.1 (2,-2,1)
46.13 1.9676 33.2 (1,1,0)
47.59 1.9109 29.9 (3,-3,0)
52.12 1.7550 22.4 (0,0,2)
53.08 1.7254 26.0 (3,-2,1)
53.38 1.7163 4.7 (1,1,1)
54.69 1.6783 4.3 (3,-3,1)
55.92 1.6442 24.2 (2,0,1)
62.88 1.4781 23.5 (2,-1,2)
63.14 1.4725 17.2 (3,-1,1)
67.44 1.3888 15.6 (4,-3,1)
68.44 1.3708 18.1 (4,-2,0)
71.04 1.3269 5.5 (4,-4,1)
72.12 1.3097 15.4 (1,1,2)
73.23 1.2926 14.6 (3,-3,2)
74.28 1.2769 2.5 (4,-2,1)
76.83 1.2407 6.6 (3,0,0)
78.25 1.2217 9.0 (2,1,1)
获取直接链接

能量属性

形成能/原子
-1.68251
eV/atom
能量/原子
-5.80496
eV/atom
凸包距离
0.0169
eV/atom
未修正能量
-10.6515
eV/atom
体积/原子
13.20
ų
c/a 比
-

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
96.447
GPa
剪切模量 GVRH
44.756
GPa
杨氏模量 E
116.281
GPa
泊松比 ν
0.299
Pugh 比 K/G
2.155
维氏硬度估算
4.528
GPa
韧性
Brittle
各向异性
2.742
拉梅 λ
66.610
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
O · 0.500
元素家族
Metalloid-Nonmetal
溶质分数
0.500
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
1.0114
高熵判据(>1.0 视为高熵)
混合熵 ΔS
8.4088
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.948%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9809
越小混合越稳定
价电子浓度 VEC
6.000
价电子浓度,影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.9206
固溶体倾向
0
相趋势
IM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.480
家族
O-rich Multi-Component
基质元素
O · 0.500

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
2.7420
均匀泊松比 ν
0.2990
Debye 温度
510.7
K
声速
3,183.2
m/s
均匀度
0.2990

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-5938
参考引用

The crystal structure and related material properties of SrCu2O3 were obtained from the Materials Project database (MP-ID: mp-5938, 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_SrCu2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06106198
_cell_length_b   6.06106198
_cell_length_c   3.50991446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   142.11412466
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2O3
_chemical_formula_sum   'Sr1 Cu2 O3'
_cell_volume   79.18200084
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu1  1  0.66521986  0.33478014  -0.00000000  1.0
  Cu  Cu2  1  0.33478014  0.66521986  0.00000000  1.0
  O  O3  1  0.17026452  0.82973548  -0.00000000  1.0
  O  O4  1  0.82973548  0.17026452  -0.00000000  1.0
  O  O5  1  0.50000000  0.50000000  0.00000000  1.0
获取直接链接