Sr2YTiCu2O7

High-Entropy Materials HEA

MP-ID: mp-1046088 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YTiCu2O7

MP-ID

mp-1046088

Elements

Sites

Density

5.0347

g/cm³

Volume

363.53

Å³

Cell a

5.5285

Cell b

5.6582

Cell c

12.2716

α Angle

103.31

β Angle

102.95

γ Angle

89.99

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	11.6213	100.0	(0,0,1)
19.42	4.5702	1.7	(0,1,1)
19.43	4.5685	1.7	(0,1,-2)
22.48	3.9548	2.9	(1,1,-1)
22.49	3.9538	2.9	(1,-1,0)
24.78	3.5925	2.8	(0,1,2)
24.79	3.5911	2.8	(0,1,-3)
27.26	3.2713	5.1	(1,1,1)
27.27	3.2699	5.0	(1,-1,2)
27.29	3.2678	5.0	(1,-1,-2)
27.29	3.2675	4.9	(1,1,-3)
31.63	2.8291	44.4	(0,2,-1)
32.33	2.7691	24.5	(1,1,2)
32.34	2.7680	24.6	(1,-1,3)
32.37	2.7661	24.6	(1,-1,-3)
32.37	2.7656	24.8	(1,1,-4)
32.39	2.7642	48.5	(2,0,-1)
32.57	2.7491	1.2	(0,2,0)
32.58	2.7486	1.2	(0,2,-2)
38.42	2.3428	21.9	(1,1,3)
38.44	2.3420	21.8	(1,-1,4)
38.46	2.3405	21.7	(1,-1,-4)
38.47	2.3400	21.6	(1,1,-5)
38.74	2.3243	10.6	(0,0,5)

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Energy Properties

Formation Energy/atom

-2.73880

eV/atom

Energy/atom

-7.40215

eV/atom

Energy above Hull

0.1012

eV/atom

Uncorrected Energy

-7.0322

eV/atom

Volume/atom

13.98

Å³

c/a Ratio

2.2197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

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

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

0.2169

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0477

smaller = more stable mixing

VEC

4.692

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnnj aaaeautm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046088

Reference Citation

The crystal structure and related material properties of Sr2YTiCu2O7 were obtained from the Materials Project database (MP-ID: mp-1046088, 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_Sr2YTiCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52845297
_cell_length_b   5.65822099
_cell_length_c   12.27155465
_cell_angle_alpha   103.30967080
_cell_angle_beta   102.94651851
_cell_angle_gamma   89.98640378
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YTiCu2O7
_chemical_formula_sum   'Sr4 Y2 Ti2 Cu4 O14'
_cell_volume   363.52853419
_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  0.35544800  0.33418700  0.71897000  1.0
  Sr  Sr1  1  0.63541800  0.66709000  0.28239800  1.0
  Sr  Sr2  1  0.85590200  0.88558400  0.71901000  1.0
  Sr  Sr3  1  0.13605200  0.11609200  0.28216200  1.0
  Y  Y4  1  0.98693900  0.00083000  0.00061600  1.0
  Y  Y5  1  0.48675300  0.50043400  0.00069800  1.0
  Ti  Ti6  1  0.28390100  0.67517000  0.50036400  1.0
  Ti  Ti7  1  0.78363800  0.32540200  0.50065800  1.0
  Cu  Cu8  1  0.92515400  0.44280500  0.87719400  1.0
  Cu  Cu9  1  0.04849500  0.55896500  0.12404100  1.0
  Cu  Cu10  1  0.42541300  0.93612000  0.87736100  1.0
  Cu  Cu11  1  0.54872500  0.06534200  0.12392400  1.0
  O  O12  1  0.12702200  0.37517500  0.50079700  1.0
  O  O13  1  0.62791100  0.62650300  0.50157000  1.0
  O  O14  1  0.18259800  0.19784200  0.87450300  1.0
  O  O15  1  0.30814400  0.80431900  0.12662600  1.0
  O  O16  1  0.68284000  0.17878000  0.87511600  1.0
  O  O17  1  0.80813300  0.82258000  0.12644000  1.0
  O  O18  1  0.66123700  0.67536200  0.86981400  1.0
  O  O19  1  0.79259300  0.32586800  0.13160600  1.0
  O  O20  1  0.16150700  0.69639300  0.87039800  1.0
  O  O21  1  0.29221200  0.30574700  0.13049300  1.0
  O  O22  1  0.26232700  0.88140400  0.63102700  1.0
  O  O23  1  0.63398000  0.12174200  0.36971700  1.0
  O  O24  1  0.76403100  0.25084800  0.63180800  1.0
  O  O25  1  0.13693400  0.74816600  0.36907200  1.0

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