Sr2YAlCu2O7

High-Entropy Materials HEA

MP-ID: mp-643741 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YAlCu2O7

MP-ID

mp-643741

Elements

Sites

Density

5.1385

g/cm³

Volume

342.68

Å³

Cell a

12.0328

Cell b

12.0328

Cell c

12.0328

α Angle

153.94

β Angle

153.36

γ Angle

37.61

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
7.76	11.3905	42.3	(1,1,-1)
15.56	5.6952	1.5	(2,2,-2)
22.93	3.8780	5.3	(1,-1,0)
23.43	3.7968	1.2	(3,3,-3)
25.30	3.5200	1.6	(2,3,-3)
31.89	2.8066	1.3	(3,4,-4)
32.29	2.7720	26.6	(1,-1,1)
33.01	2.7133	27.5	(1,-1,-1)
33.02	2.7130	100.0	(4,2,-3)
36.03	2.4925	1.2	(1,3,-3)
39.25	2.2953	25.5	(5,3,-4)
39.56	2.2781	3.1	(5,5,-5)
40.28	2.2388	6.3	(2,4,-4)
40.88	2.2075	6.0	(4,2,-4)
46.85	1.9390	33.7	(2,-2,0)
47.57	1.9115	3.8	(3,-1,-1)
47.92	1.8984	7.9	(6,6,-6)
56.56	1.6272	3.3	(7,7,-7)
58.05	1.5888	19.6	(1,5,-4)
58.96	1.5665	20.1	(5,1,-4)
58.97	1.5663	6.1	(5,7,-7)
59.42	1.5555	6.4	(7,5,-7)
61.83	1.5005	1.1	(8,6,-7)
62.29	1.4906	5.4	(2,6,-5)

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Energy Properties

Formation Energy/atom

-2.69431

eV/atom

Energy/atom

-7.03844

eV/atom

Energy above Hull

0.0287

eV/atom

Uncorrected Energy

-6.6685

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

AFM

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

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

3.3269

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0429

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.988

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachsap aaaeassx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643741

Reference Citation

The crystal structure and related material properties of Sr2YAlCu2O7 were obtained from the Materials Project database (MP-ID: mp-643741, 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_Sr2YAlCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.03283147
_cell_length_b   12.03283147
_cell_length_c   12.03283147
_cell_angle_alpha   153.93684907
_cell_angle_beta   153.36201743
_cell_angle_gamma   37.61146437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YAlCu2O7
_chemical_formula_sum   'Sr4 Y2 Al2 Cu4 O14'
_cell_volume   342.68213700
_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  0.83129500  0.83326600  0.97289700  1.0
  Sr  Sr1  1  0.16870500  0.14160200  0.00197100  1.0
  Sr  Sr2  1  0.63963100  0.64160200  0.97289700  1.0
  Sr  Sr3  1  0.36036900  0.33326600  0.00197100  1.0
  Y  Y4  1  0.50000000  0.48585700  0.98585700  1.0
  Y  Y5  1  0.00000000  0.98585700  0.98585700  1.0
  Al  Al6  1  0.18238500  0.75476700  0.43715200  1.0
  Al  Al7  1  0.81761500  0.25476700  0.57238200  1.0
  Cu  Cu8  1  0.92700100  0.41038700  0.48311700  1.0
  Cu  Cu9  1  0.07299900  0.55611500  0.48338600  1.0
  Cu  Cu10  1  0.57273000  0.05611500  0.48311700  1.0
  Cu  Cu11  1  0.42727000  0.91038700  0.48338600  1.0
  O  O12  1  0.90841200  0.57415500  0.98256700  1.0
  O  O13  1  0.09158800  0.07415500  0.66574300  1.0
  O  O14  1  0.69419500  0.67686800  0.49230800  1.0
  O  O15  1  0.30580500  0.79811300  0.98267300  1.0
  O  O16  1  0.31543900  0.29811300  0.49230800  1.0
  O  O17  1  0.68456100  0.17686800  0.98267300  1.0
  O  O18  1  0.17770000  0.16078100  0.47506500  1.0
  O  O19  1  0.82230000  0.29736500  0.98308000  1.0
  O  O20  1  0.81428400  0.79736500  0.47506500  1.0
  O  O21  1  0.18571600  0.66078100  0.98308000  1.0
  O  O22  1  0.38155900  0.76415900  0.50812500  1.0
  O  O23  1  0.61844100  0.12656600  0.38259900  1.0
  O  O24  1  0.24396700  0.62656600  0.50812500  1.0
  O  O25  1  0.75603300  0.26415900  0.38259900  1.0

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