SrCu(C2O5)2

高熵材料 HEA

空间群: Pbca (#61)

Materials Project API

基础信息

化学式

SrCu(C2O5)2

MP-ID

mp-727112

元素数

位点数

128

密度

1.9351

g/cm³

体积

2,465.87

Å³

晶胞参数 a

7.4904

晶胞参数 b

17.6496

晶胞参数 c

18.6523

α 角

90.00

β 角

90.00

γ 角

90.00

空间群

Pbca

点群

mmm

晶体系统

Orthorhombic

Bravais 格子

稳定性

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
9.48	9.3262	7.2	(0,0,2)
10.02	8.8248	3.0	(0,2,0)
10.73	8.2458	100.0	(0,1,2)
13.69	6.4674	3.2	(1,1,1)
13.82	6.4100	72.5	(0,2,2)
15.52	5.7106	47.0	(1,2,0)
15.99	5.5444	26.0	(1,1,2)
16.23	5.4604	6.4	(1,2,1)
17.83	4.9759	2.3	(0,3,2)
18.22	4.8702	3.9	(1,2,2)
19.03	4.6631	1.4	(0,0,4)
19.22	4.6175	1.7	(1,1,3)
19.69	4.5084	9.1	(0,1,4)
19.77	4.4906	26.3	(1,3,1)
20.12	4.4124	5.2	(0,4,0)
21.12	4.2058	11.3	(1,2,3)
21.55	4.1229	2.7	(0,2,4)
22.29	3.9885	4.2	(0,4,2)
23.03	3.8627	4.7	(1,1,4)
23.40	3.8018	2.3	(1,4,0)
23.76	3.7452	2.0	(2,0,0)
23.97	3.7118	1.3	(1,3,3)
24.36	3.6544	42.9	(0,3,4)
24.65	3.6119	6.3	(1,2,4)

获取直接链接

能量属性

形成能/原子

-1.53922

eV/atom

能量/原子

-7.30142

eV/atom

凸包距离

0.4170

eV/atom

未修正能量

-6.8720

eV/atom

体积/原子

19.26

Å³

c/a 比

2.4902

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

7.9700

μB

磁有序

磁性位点数

磁化强度/体积

0.003230

μB/Å³

弹性属性

弹性数据暂不开放

特征分析

元素组成（原子分数）

组成信息

主元 / 基质元素

O · 0.625

元素家族

Metalloid-Nonmetal

溶质分数

0.375

间隙分数

0.250

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

0.9869

高熵判据（>1.0 视为高熵）

混合熵 ΔS

8.2051

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

46.470%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.7132

越小混合越稳定

VEC

4.313

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

0.7119

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaabpjpw

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-727112

参考引用

The crystal structure and related material properties of SrCu(C2O5)2 were obtained from the Materials Project database (MP-ID: mp-727112, 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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# generated using pymatgen
data_SrCu(C2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49038400
_cell_length_b   17.64956100
_cell_length_c   18.65231800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu(C2O5)2
_chemical_formula_sum   'Sr8 Cu8 C32 O80'
_cell_volume   2465.87354506
_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
  Sr  Sr0  1  0.79702000  0.94365500  0.04125500  1.0
  Sr  Sr1  1  0.70298000  0.44365500  0.95874500  1.0
  Sr  Sr2  1  0.29702000  0.05634500  0.45874500  1.0
  Sr  Sr3  1  0.20298000  0.55634500  0.54125500  1.0
  Sr  Sr4  1  0.20298000  0.05634500  0.95874500  1.0
  Sr  Sr5  1  0.29702000  0.55634500  0.04125500  1.0
  Sr  Sr6  1  0.70298000  0.94365500  0.54125500  1.0
  Sr  Sr7  1  0.79702000  0.44365500  0.45874500  1.0
  Cu  Cu8  1  0.64014400  0.79582400  0.16741700  1.0
  Cu  Cu9  1  0.85985600  0.29582400  0.83258300  1.0
  Cu  Cu10  1  0.14014400  0.20417600  0.33258300  1.0
  Cu  Cu11  1  0.35985600  0.70417600  0.66741700  1.0
  Cu  Cu12  1  0.35985600  0.20417600  0.83258300  1.0
  Cu  Cu13  1  0.14014400  0.70417600  0.16741700  1.0
  Cu  Cu14  1  0.85985600  0.79582400  0.66741700  1.0
  Cu  Cu15  1  0.64014400  0.29582400  0.33258300  1.0
  C  C16  1  0.51177300  0.83124200  0.95121100  1.0
  C  C17  1  0.98822700  0.33124200  0.04878900  1.0
  C  C18  1  0.01177300  0.16875800  0.54878900  1.0
  C  C19  1  0.48822700  0.66875800  0.45121100  1.0
  C  C20  1  0.48822700  0.16875800  0.04878900  1.0
  C  C21  1  0.01177300  0.66875800  0.95121100  1.0
  C  C22  1  0.98822700  0.83124200  0.45121100  1.0
  C  C23  1  0.51177300  0.33124200  0.54878900  1.0
  C  C24  1  0.27201900  0.91589400  0.10913100  1.0
  C  C25  1  0.22798100  0.41589400  0.89086900  1.0
  C  C26  1  0.77201900  0.08410600  0.39086900  1.0
  C  C27  1  0.72798100  0.58410600  0.60913100  1.0
  C  C28  1  0.72798100  0.08410600  0.89086900  1.0
  C  C29  1  0.77201900  0.58410600  0.10913100  1.0
  C  C30  1  0.22798100  0.91589400  0.60913100  1.0
  C  C31  1  0.27201900  0.41589400  0.39086900  1.0
  C  C32  1  0.34416500  0.71533600  0.24058600  1.0
  C  C33  1  0.15583500  0.21533600  0.75941400  1.0
  C  C34  1  0.84416500  0.28466400  0.25941400  1.0
  C  C35  1  0.65583500  0.78466400  0.74058600  1.0
  C  C36  1  0.65583500  0.28466400  0.75941400  1.0
  C  C37  1  0.84416500  0.78466400  0.24058600  1.0
  C  C38  1  0.15583500  0.71533600  0.74058600  1.0
  C  C39  1  0.34416500  0.21533600  0.25941400  1.0
  C  C40  1  0.88829700  0.03409900  0.20069500  1.0
  C  C41  1  0.61170300  0.53409900  0.79930500  1.0
  C  C42  1  0.38829700  0.96590100  0.29930500  1.0
  C  C43  1  0.11170300  0.46590100  0.70069500  1.0
  C  C44  1  0.11170300  0.96590100  0.79930500  1.0
  C  C45  1  0.38829700  0.46590100  0.20069500  1.0
  C  C46  1  0.61170300  0.03409900  0.70069500  1.0
  C  C47  1  0.88829700  0.53409900  0.29930500  1.0
  O  O48  1  0.50354300  0.89809300  0.95784400  1.0
  O  O49  1  0.99645700  0.39809300  0.04215600  1.0
  O  O50  1  0.00354300  0.10190700  0.54215600  1.0
  O  O51  1  0.49645700  0.60190700  0.45784400  1.0
  O  O52  1  0.49645700  0.10190700  0.04215600  1.0
  O  O53  1  0.00354300  0.60190700  0.95784400  1.0
  O  O54  1  0.99645700  0.89809300  0.45784400  1.0
  O  O55  1  0.50354300  0.39809300  0.54215600  1.0
  O  O56  1  0.51911200  0.76579900  0.94459500  1.0
  O  O57  1  0.98088800  0.26579900  0.05540500  1.0
  O  O58  1  0.01911200  0.23420100  0.55540500  1.0
  O  O59  1  0.48088800  0.73420100  0.44459500  1.0
  O  O60  1  0.48088800  0.23420100  0.05540500  1.0
  O  O61  1  0.01911200  0.73420100  0.94459500  1.0
  O  O62  1  0.98088800  0.76579900  0.44459500  1.0
  O  O63  1  0.51911200  0.26579900  0.55540500  1.0
  O  O64  1  0.41674500  0.94109500  0.11423400  1.0
  O  O65  1  0.08325500  0.44109500  0.88576600  1.0
  O  O66  1  0.91674500  0.05890500  0.38576600  1.0
  O  O67  1  0.58325500  0.55890500  0.61423400  1.0
  O  O68  1  0.58325500  0.05890500  0.88576600  1.0
  O  O69  1  0.91674500  0.55890500  0.11423400  1.0
  O  O70  1  0.08325500  0.94109500  0.61423400  1.0
  O  O71  1  0.41674500  0.44109500  0.38576600  1.0
  O  O72  1  0.12829100  0.88972600  0.10430100  1.0
  O  O73  1  0.37170900  0.38972600  0.89569900  1.0
  O  O74  1  0.62829100  0.11027400  0.39569900  1.0
  O  O75  1  0.87170900  0.61027400  0.60430100  1.0
  O  O76  1  0.87170900  0.11027400  0.89569900  1.0
  O  O77  1  0.62829100  0.61027400  0.10430100  1.0
  O  O78  1  0.37170900  0.88972600  0.60430100  1.0
  O  O79  1  0.12829100  0.38972600  0.39569900  1.0
  O  O80  1  0.43605300  0.77029100  0.22084900  1.0
  O  O81  1  0.06394700  0.27029100  0.77915100  1.0
  O  O82  1  0.93605300  0.22970900  0.27915100  1.0
  O  O83  1  0.56394700  0.72970900  0.72084900  1.0
  O  O84  1  0.56394700  0.22970900  0.77915100  1.0
  O  O85  1  0.93605300  0.72970900  0.22084900  1.0
  O  O86  1  0.06394700  0.77029100  0.72084900  1.0
  O  O87  1  0.43605300  0.27029100  0.27915100  1.0
  O  O88  1  0.32958100  0.67287000  0.29087900  1.0
  O  O89  1  0.17041900  0.17287000  0.70912100  1.0
  O  O90  1  0.82958100  0.32713000  0.20912100  1.0
  O  O91  1  0.67041900  0.82713000  0.79087900  1.0
  O  O92  1  0.67041900  0.32713000  0.70912100  1.0
  O  O93  1  0.82958100  0.82713000  0.29087900  1.0
  O  O94  1  0.17041900  0.67287000  0.79087900  1.0
  O  O95  1  0.32958100  0.17287000  0.20912100  1.0
  O  O96  1  0.78099300  0.98947100  0.18154000  1.0
  O  O97  1  0.71900700  0.48947100  0.81846000  1.0
  O  O98  1  0.28099300  0.01052900  0.31846000  1.0
  O  O99  1  0.21900700  0.51052900  0.68154000  1.0
  O  O100  1  0.21900700  0.01052900  0.81846000  1.0
  O  O101  1  0.28099300  0.51052900  0.18154000  1.0
  O  O102  1  0.71900700  0.98947100  0.68154000  1.0
  O  O103  1  0.78099300  0.48947100  0.31846000  1.0
  O  O104  1  0.99094100  0.07762700  0.22374100  1.0
  O  O105  1  0.50905900  0.57762700  0.77625900  1.0
  O  O106  1  0.49094100  0.92237300  0.27625900  1.0
  O  O107  1  0.00905900  0.42237300  0.72374100  1.0
  O  O108  1  0.00905900  0.92237300  0.77625900  1.0
  O  O109  1  0.49094100  0.42237300  0.22374100  1.0
  O  O110  1  0.50905900  0.07762700  0.72374100  1.0
  O  O111  1  0.99094100  0.57762700  0.27625900  1.0
  O  O112  1  0.00576600  0.95276900  0.94833800  1.0
  O  O113  1  0.49423400  0.45276900  0.05166200  1.0
  O  O114  1  0.50576600  0.04723100  0.55166200  1.0
  O  O115  1  0.99423400  0.54723100  0.44833800  1.0
  O  O116  1  0.99423400  0.04723100  0.05166200  1.0
  O  O117  1  0.50576600  0.54723100  0.94833800  1.0
  O  O118  1  0.49423400  0.95276900  0.44833800  1.0
  O  O119  1  0.00576600  0.45276900  0.55166200  1.0
  O  O120  1  0.76553100  0.82581800  0.09553300  1.0
  O  O121  1  0.73446900  0.32581800  0.90446700  1.0
  O  O122  1  0.26553100  0.17418200  0.40446700  1.0
  O  O123  1  0.23446900  0.67418200  0.59553300  1.0
  O  O124  1  0.23446900  0.17418200  0.90446700  1.0
  O  O125  1  0.26553100  0.67418200  0.09553300  1.0
  O  O126  1  0.73446900  0.82581800  0.59553300  1.0
  O  O127  1  0.76553100  0.32581800  0.40446700  1.0

获取直接链接