Sr2Y2Cu2O7

High-Entropy Materials HEA

MP-ID: mp-1048239 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2Y2Cu2O7

MP-ID

mp-1048239

Elements

Sites

Density

5.3853

g/cm³

Volume

365.17

Å³

Cell a

12.9818

Cell b

12.9818

Cell c

12.9818

α Angle

155.93

β Angle

155.81

γ Angle

34.38

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
7.13	12.4018	31.8	(1,1,-1)
19.53	4.5444	1.5	(2,1,-1)
24.28	3.6655	4.9	(1,1,0)
24.28	3.6654	1.7	(3,2,-2)
27.33	3.2628	14.5	(2,2,-1)
28.80	3.1004	2.5	(4,4,-4)
31.82	2.8123	100.0	(3,3,-2)
32.93	2.7199	39.2	(1,-1,1)
33.10	2.7065	39.6	(1,-1,-1)
36.22	2.4804	13.4	(5,5,-5)
37.29	2.4115	42.8	(4,4,-3)
43.44	2.0830	2.8	(5,5,-4)
43.80	2.0670	3.7	(6,6,-6)
44.30	2.0446	7.2	(5,3,-3)
44.43	2.0389	7.7	(3,5,-3)
47.39	1.9185	42.5	(0,0,2)
47.99	1.8959	2.3	(1,1,1)
49.75	1.8327	3.8	(6,4,-4)
49.87	1.8286	4.0	(4,6,-4)
50.13	1.8197	2.9	(6,6,-5)
51.59	1.7717	4.8	(7,7,-7)
53.83	1.7030	1.3	(4,1,-1)
55.46	1.6568	1.8	(3,1,0)
55.68	1.6508	2.6	(1,3,0)

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Energy Properties

Formation Energy/atom

-2.70662

eV/atom

Energy/atom

-7.26332

eV/atom

Energy above Hull

0.0927

eV/atom

Uncorrected Energy

-6.8934

eV/atom

Volume/atom

14.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

1.1972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9538

J/mol·K

Ω Parameter

3.2341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0735

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8636

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqzw aaaeardy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048239

Reference Citation

The crystal structure and related material properties of Sr2Y2Cu2O7 were obtained from the Materials Project database (MP-ID: mp-1048239, 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_Sr2Y2Cu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.98177627
_cell_length_b   12.98177627
_cell_length_c   12.98177627
_cell_angle_alpha   155.93320742
_cell_angle_beta   155.81228008
_cell_angle_gamma   34.38324901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Y2Cu2O7
_chemical_formula_sum   'Sr4 Y4 Cu4 O14'
_cell_volume   365.16795851
_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  0.84739300  0.83357800  0.96458800  1.0
  Sr  Sr1  1  0.15260700  0.11719500  0.98618500  1.0
  Sr  Sr2  1  0.63101100  0.61719500  0.96458800  1.0
  Sr  Sr3  1  0.36898900  0.33357800  0.98618500  1.0
  Y  Y4  1  0.50000000  0.47786800  0.97786800  1.0
  Y  Y5  1  0.00000000  0.97786800  0.97786800  1.0
  Y  Y6  1  0.21284100  0.75699200  0.46983300  1.0
  Y  Y7  1  0.78715900  0.25699200  0.54415000  1.0
  Cu  Cu8  1  0.93239600  0.40735000  0.47461800  1.0
  Cu  Cu9  1  0.06760400  0.54222200  0.47495400  1.0
  Cu  Cu10  1  0.56726800  0.04222200  0.47461800  1.0
  Cu  Cu11  1  0.43273200  0.90735000  0.47495400  1.0
  O  O12  1  0.81493000  0.66900100  0.98393100  1.0
  O  O13  1  0.18507000  0.16900100  0.85407100  1.0
  O  O14  1  0.69804400  0.67243500  0.48537500  1.0
  O  O15  1  0.30195600  0.78733200  0.97439100  1.0
  O  O16  1  0.31294000  0.28733200  0.48537500  1.0
  O  O17  1  0.68706000  0.17243500  0.97439100  1.0
  O  O18  1  0.18451300  0.15942300  0.46683300  1.0
  O  O19  1  0.81548700  0.28232000  0.97491100  1.0
  O  O20  1  0.80740900  0.78232000  0.46683300  1.0
  O  O21  1  0.19259100  0.65942300  0.97491100  1.0
  O  O22  1  0.37071900  0.77156300  0.47343400  1.0
  O  O23  1  0.62928100  0.10271500  0.40084400  1.0
  O  O24  1  0.20187100  0.60271500  0.47343400  1.0
  O  O25  1  0.79812900  0.27156300  0.40084400  1.0

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