Sr2YCrCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043147 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2YCrCu2O7

MP-ID

mp-1043147

Elements

Sites

Density

5.1909

g/cm³

Volume

355.23

Å³

Cell a

5.4844

Cell b

5.5734

Cell c

12.2713

α Angle

103.29

β Angle

103.09

γ Angle

89.38

Space Group

Point Group

Crystal System

Monoclinic

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	11.6221	100.0	(0,0,1)
19.62	4.5251	2.4	(0,1,-2)
19.63	4.5235	2.3	(0,1,1)
22.62	3.9303	3.8	(1,1,-1)
22.87	3.8879	3.1	(1,-1,0)
24.94	3.5706	3.4	(0,1,-3)
24.95	3.5692	3.4	(0,1,2)
27.39	3.2566	4.5	(1,1,-3)
27.40	3.2546	4.6	(1,1,1)
27.60	3.2315	4.6	(1,-1,-2)
27.61	3.2312	4.7	(1,-1,2)
31.35	2.8531	1.2	(0,1,-4)
31.36	2.8522	1.3	(0,1,3)
32.12	2.7865	70.2	(0,2,-1)
32.44	2.7600	49.0	(1,1,-4)
32.46	2.7581	49.1	(1,1,2)
32.63	2.7444	49.2	(1,-1,-3)
32.63	2.7441	48.8	(1,-1,3)
32.66	2.7421	75.3	(2,0,-1)
38.52	2.3372	24.1	(1,1,-5)
38.55	2.3357	24.0	(1,1,3)
38.69	2.3275	23.3	(1,-1,-4)
38.69	2.3273	23.6	(1,-1,4)
38.74	2.3244	18.3	(0,0,5)

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Energy Properties

Formation Energy/atom

-2.41870

eV/atom

Energy/atom

-7.21725

eV/atom

Energy above Hull

0.0914

eV/atom

Uncorrected Energy

-6.6936

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

2.2375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0265

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014150

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

9.6201

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.717%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0397

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.796

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjfk aaaeaqok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043147

Reference Citation

The crystal structure and related material properties of Sr2YCrCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043147, 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_Sr2YCrCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48444182
_cell_length_b   5.57340847
_cell_length_c   12.27132217
_cell_angle_alpha   103.29025626
_cell_angle_beta   103.08870900
_cell_angle_gamma   89.37739861
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCrCu2O7
_chemical_formula_sum   'Sr4 Y2 Cr2 Cu4 O14'
_cell_volume   355.23233317
_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  0.34432800  0.33278000  0.70725800  1.0
  Sr  Sr1  1  0.64000700  0.66600800  0.29450600  1.0
  Sr  Sr2  1  0.84713900  0.87146500  0.70698200  1.0
  Sr  Sr3  1  0.13744100  0.12720100  0.29413300  1.0
  Y  Y4  1  0.98829400  0.99938200  0.00082400  1.0
  Y  Y5  1  0.48799900  0.49943500  0.00044100  1.0
  Cr  Cr6  1  0.28128900  0.68548500  0.50078600  1.0
  Cr  Cr7  1  0.77713900  0.32501600  0.50060100  1.0
  Cu  Cu8  1  0.92239200  0.43636300  0.87120200  1.0
  Cu  Cu9  1  0.05326200  0.56419000  0.13326100  1.0
  Cu  Cu10  1  0.42096000  0.93157000  0.86804800  1.0
  Cu  Cu11  1  0.55159100  0.06613600  0.13022100  1.0
  O  O12  1  0.10934600  0.36874100  0.50088800  1.0
  O  O13  1  0.65312500  0.63455400  0.50049800  1.0
  O  O14  1  0.18569300  0.19962900  0.87523300  1.0
  O  O15  1  0.31133100  0.80102600  0.12580000  1.0
  O  O16  1  0.68637200  0.17591300  0.87544000  1.0
  O  O17  1  0.81119800  0.82541900  0.12605000  1.0
  O  O18  1  0.65965500  0.67127200  0.87174300  1.0
  O  O19  1  0.78863900  0.32667100  0.13087000  1.0
  O  O20  1  0.15903000  0.69605200  0.87072600  1.0
  O  O21  1  0.28799800  0.30024500  0.12946900  1.0
  O  O22  1  0.28930700  0.86788600  0.64683400  1.0
  O  O23  1  0.63165000  0.13135700  0.36442400  1.0
  O  O24  1  0.76567500  0.26557400  0.63604700  1.0
  O  O25  1  0.14719400  0.72326900  0.35461000  1.0

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