Sr2YFeCu2O7

High-Entropy Materials HEA

MP-ID: mp-1042547 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YFeCu2O7

MP-ID

mp-1042547

Elements

Sites

Density

5.3097

g/cm³

Volume

349.69

Å³

Cell a

12.2873

Cell b

12.2873

Cell c

12.2873

α Angle

154.48

β Angle

154.02

γ Angle

36.74

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
7.58	11.6612	27.7	(1,1,-1)
19.71	4.5033	1.9	(2,1,-1)
22.97	3.8719	2.5	(0,0,1)
24.98	3.5640	2.6	(3,2,-2)
27.66	3.2255	3.8	(2,2,-1)
31.35	2.8531	1.1	(4,3,-3)
32.41	2.7623	30.6	(1,-1,1)
32.64	2.7432	100.0	(3,3,-2)
33.00	2.7140	32.1	(1,-1,-1)
36.71	2.4483	1.2	(1,0,1)
38.60	2.3322	6.7	(5,5,-5)
38.66	2.3289	28.1	(4,4,-3)
40.04	2.2517	3.9	(4,2,-2)
40.54	2.2253	3.4	(2,4,-2)
45.22	2.0052	1.2	(5,3,-3)
45.67	1.9864	1.6	(3,5,-3)
46.74	1.9435	7.2	(6,6,-6)
46.93	1.9359	34.8	(0,0,2)
47.61	1.9098	3.3	(1,1,1)
51.27	1.7820	1.4	(6,4,-4)
51.68	1.7689	1.8	(4,6,-4)
53.50	1.7129	1.6	(4,1,-1)
55.13	1.6659	3.6	(7,7,-7)
55.74	1.6493	1.0	(1,3,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.34989

eV/atom

Energy/atom

-7.05744

eV/atom

Energy above Hull

0.0203

eV/atom

Uncorrected Energy

-6.5140

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9179

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028360

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

12.9323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.738%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0299

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachigw aaadrpyg aaaeamxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042547

Reference Citation

The crystal structure and related material properties of Sr2YFeCu2O7 were obtained from the Materials Project database (MP-ID: mp-1042547, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sr2YFeCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28734132
_cell_length_b   12.28734132
_cell_length_c   12.28734132
_cell_angle_alpha   154.47876971
_cell_angle_beta   154.01666703
_cell_angle_gamma   36.74105343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YFeCu2O7
_chemical_formula_sum   'Sr4 Y2 Fe2 Cu4 O14'
_cell_volume   349.69106495
_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  0.13475000  0.63897500  0.47208200  1.0
  Sr  Sr1  1  0.86525000  0.33733200  0.50422500  1.0
  Sr  Sr2  1  0.66689300  0.13897500  0.50422500  1.0
  Sr  Sr3  1  0.33310700  0.83733200  0.47208200  1.0
  Y  Y4  1  0.50000000  0.98470800  0.48470800  1.0
  Y  Y5  1  0.00000000  0.48470800  0.48470800  1.0
  Fe  Fe6  1  0.68368800  0.77604000  0.95972700  1.0
  Fe  Fe7  1  0.31631200  0.27604000  0.09235200  1.0
  Cu  Cu8  1  0.07194700  0.05432400  0.98471500  1.0
  Cu  Cu9  1  0.92805300  0.91276900  0.98237800  1.0
  Cu  Cu10  1  0.56960900  0.55432400  0.98237800  1.0
  Cu  Cu11  1  0.43039100  0.41276900  0.98471500  1.0
  O  O12  1  0.35878600  0.63475100  0.49353700  1.0
  O  O13  1  0.64121400  0.13475100  0.27596400  1.0
  O  O14  1  0.81789900  0.30077500  0.99592200  1.0
  O  O15  1  0.18210100  0.17802300  0.48287600  1.0
  O  O16  1  0.80485300  0.80077500  0.48287600  1.0
  O  O17  1  0.19514700  0.67802300  0.99592200  1.0
  O  O18  1  0.30808100  0.79140000  0.97252800  1.0
  O  O19  1  0.69191900  0.66444700  0.48331800  1.0
  O  O20  1  0.31887200  0.29140000  0.48331800  1.0
  O  O21  1  0.68112800  0.16444700  0.97252800  1.0
  O  O22  1  0.71910700  0.63654200  0.00509400  1.0
  O  O23  1  0.28089300  0.28598700  0.91743500  1.0
  O  O24  1  0.13144800  0.13654200  0.91743500  1.0
  O  O25  1  0.86855200  0.78598700  0.00509400  1.0

Get direct link