Sr2YCu3O7

High-Entropy Materials HEA

MP-ID: mp-1046177 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YCu3O7

MP-ID

mp-1046177

Elements

Sites

Density

5.4860

g/cm³

Volume

343.12

Å³

Cell a

12.2308

Cell b

12.2308

Cell c

12.2308

α Angle

154.39

β Angle

154.25

γ Angle

36.64

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.61	11.6110	15.2	(1,1,-1)
16.79	5.2792	1.8	(0,1,0)
20.00	4.4405	1.4	(1,2,-1)
23.14	3.8439	1.4	(0,0,1)
24.39	3.6491	1.4	(1,1,0)
27.84	3.2050	2.3	(2,2,-1)
32.84	2.7273	100.0	(3,3,-2)
32.86	2.7255	29.8	(1,-1,1)
33.05	2.7106	28.3	(1,-1,-1)
38.78	2.3222	5.3	(5,5,-5)
38.88	2.3164	15.6	(4,4,-3)
40.48	2.2284	2.9	(4,2,-2)
40.64	2.2202	3.2	(2,4,-2)
45.66	1.9869	1.4	(5,3,-3)
45.80	1.9811	1.2	(3,5,-3)
46.95	1.9352	9.2	(6,6,-6)
47.30	1.9219	33.0	(0,0,2)
47.98	1.8961	1.6	(1,1,1)
51.72	1.7676	1.2	(6,4,-4)
51.84	1.7635	1.1	(4,6,-4)
55.39	1.6587	2.5	(7,7,-7)
58.49	1.5779	8.1	(7,5,-5)
58.61	1.5750	7.7	(5,7,-5)
58.66	1.5739	19.3	(4,2,-1)

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Energy Properties

Formation Energy/atom

-2.18288

eV/atom

Energy/atom

-6.55421

eV/atom

Energy above Hull

0.0531

eV/atom

Uncorrected Energy

-6.1843

eV/atom

Volume/atom

13.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnrc aaaearhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046177

Reference Citation

The crystal structure and related material properties of Sr2YCu3O7 were obtained from the Materials Project database (MP-ID: mp-1046177, 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   12.23075530
_cell_length_b   12.23075530
_cell_length_c   12.23075530
_cell_angle_alpha   154.39154942
_cell_angle_beta   154.24815759
_cell_angle_gamma   36.63500533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCu3O7
_chemical_formula_sum   'Sr4 Y2 Cu6 O14'
_cell_volume   343.11569534
_cell_formula_units_Z   2
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  0.66681200  0.15418200  0.51478600  1.0
  Sr  Sr1  1  0.36060400  0.84581800  0.51263000  1.0
  Sr  Sr2  1  0.16681200  0.65202600  0.51263000  1.0
  Sr  Sr3  1  0.86060400  0.34797400  0.51478600  1.0
  Y  Y4  1  0.01132300  0.50000000  0.51132300  1.0
  Y  Y5  1  0.51132300  0.00000000  0.51132300  1.0
  Cu  Cu6  1  0.73456900  0.80342200  0.03799000  1.0
  Cu  Cu7  1  0.23456900  0.19657800  0.93114700  1.0
  Cu  Cu8  1  0.08610400  0.07439300  0.01219400  1.0
  Cu  Cu9  1  0.93780000  0.92560700  0.01171100  1.0
  Cu  Cu10  1  0.58610400  0.57391000  0.01171100  1.0
  Cu  Cu11  1  0.43780000  0.42609000  0.01219400  1.0
  O  O12  1  0.89759900  0.13023200  0.52783100  1.0
  O  O13  1  0.39759900  0.86976800  0.76736700  1.0
  O  O14  1  0.82051800  0.30851000  0.00383000  1.0
  O  O15  1  0.69532000  0.69149000  0.51200800  1.0
  O  O16  1  0.32051800  0.31668800  0.51200800  1.0
  O  O17  1  0.19532000  0.68331200  0.00383000  1.0
  O  O18  1  0.32679000  0.81586500  0.01716500  1.0
  O  O19  1  0.20130000  0.18413500  0.51092500  1.0
  O  O20  1  0.82679000  0.80962600  0.51092500  1.0
  O  O21  1  0.70130000  0.19037400  0.01716500  1.0
  O  O22  1  0.68375000  0.66241300  0.00543100  1.0
  O  O23  1  0.34301800  0.33758700  0.02133600  1.0
  O  O24  1  0.18375000  0.17831900  0.02133600  1.0
  O  O25  1  0.84301800  0.82168100  0.00543100  1.0

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