Sr2YCu3O7
High-Entropy Materials HEAMP-ID: mp-985569 · Space group: Pmmm (#47)
Basic Information
Formula
Sr2YCu3O7
MP-ID
mp-985569
Elements
4
Sites
13
Density
5.6076
g/cm³
Volume
167.84
ų
Cell a
3.7310
Å
Cell b
3.8970
Å
Cell c
11.5437
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.66 | 11.5437 | 11.6 | (0,0,1) |
| 22.82 | 3.8970 | 1.1 | (0,1,0) |
| 25.08 | 3.5501 | 1.9 | (1,0,1) |
| 28.49 | 3.1333 | 1.2 | (1,0,2) |
| 32.71 | 2.7381 | 88.6 | (0,1,3) |
| 33.24 | 2.6950 | 89.8 | (1,1,0) |
| 33.45 | 2.6786 | 100.0 | (1,0,3) |
| 38.83 | 2.3192 | 4.9 | (0,1,4) |
| 39.01 | 2.3088 | 5.1 | (0,0,5) |
| 39.48 | 2.2827 | 2.6 | (1,0,4) |
| 40.88 | 2.2074 | 13.0 | (1,1,3) |
| 46.61 | 1.9485 | 31.8 | (0,2,0) |
| 47.24 | 1.9240 | 21.2 | (0,0,6) |
| 48.82 | 1.8655 | 27.4 | (2,0,0) |
| 52.17 | 1.7533 | 1.0 | (1,1,5) |
| 55.74 | 1.6491 | 1.3 | (0,0,7) |
| 58.58 | 1.5757 | 38.1 | (1,2,3) |
| 58.99 | 1.5659 | 36.8 | (1,1,6) |
| 60.01 | 1.5417 | 30.7 | (2,1,3) |
| 62.36 | 1.4891 | 2.1 | (0,2,5) |
| 62.69 | 1.4820 | 1.2 | (1,2,4) |
| 64.06 | 1.4536 | 1.9 | (2,1,4) |
| 64.19 | 1.4510 | 1.9 | (2,0,5) |
| 66.47 | 1.4066 | 1.4 | (1,1,7) |
Energy Properties
Formation Energy/atom
-2.21360
eV/atom
Energy/atom
-6.58493
eV/atom
Energy above Hull
0.0223
eV/atom
Uncorrected Energy
-6.2150
eV/atom
Volume/atom
12.91
ų
c/a Ratio
3.0941
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0094
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1570
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6192
J/mol·K
Ω Parameter
3.9583
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.717%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0264
smaller = more stable mixing
VEC
5.231
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.562
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8346
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-985569
Reference Citation
The crystal structure and related material properties of Sr2YCu3O7 were obtained from the Materials Project database (MP-ID: mp-985569, database version v2026.04.13).
Literature Citation
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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Sr2YCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73095000
_cell_length_b 3.89694700
_cell_length_c 11.54373300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YCu3O7
_chemical_formula_sum 'Sr2 Y1 Cu3 O7'
_cell_volume 167.83796355
_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 0.50000000 0.00000000 0.82128400 1.0
Sr Sr1 1 0.50000000 0.00000000 0.17871600 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.65282300 1.0
Cu Cu5 1 0.00000000 0.50000000 0.34717700 1.0
O O6 1 0.50000000 0.50000000 0.62260700 1.0
O O7 1 0.50000000 0.50000000 0.37739300 1.0
O O8 1 0.00000000 0.50000000 0.83745600 1.0
O O9 1 0.00000000 0.50000000 0.16254400 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.00000000 0.00000000 0.62853300 1.0
O O12 1 0.00000000 0.00000000 0.37146700 1.0
