Sr2YMnCu2O7

High-Entropy Materials HEA

MP-ID: mp-1043039 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YMnCu2O7

MP-ID

mp-1043039

Elements

Sites

Density

5.3237

g/cm³

Volume

348.21

Å³

Cell a

5.4375

Cell b

5.4401

Cell c

12.3852

α Angle

102.72

β Angle

102.68

γ Angle

89.96

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
7.51	11.7715	100.0	(0,0,1)
16.72	5.3010	1.7	(0,1,-1)
16.73	5.2998	1.7	(0,1,0)
19.85	4.4720	2.2	(0,1,-2)
19.86	4.4698	2.2	(0,1,1)
23.12	3.8470	4.5	(1,1,-1)
23.13	3.8446	4.5	(1,-1,0)
25.00	3.5611	2.0	(0,1,-3)
25.02	3.5593	1.9	(0,1,2)
27.70	3.2206	2.5	(1,1,-3)
27.71	3.2197	2.4	(1,1,1)
27.71	3.2194	2.5	(1,-1,2)
27.72	3.2181	2.5	(1,-1,-2)
32.59	2.7474	68.4	(1,1,-4)
32.60	2.7467	68.5	(1,-1,3)
32.60	2.7466	68.4	(1,1,2)
32.62	2.7455	68.4	(1,-1,-3)
32.93	2.7200	89.8	(0,2,-1)
32.95	2.7188	93.8	(2,0,-1)
38.23	2.3543	21.4	(0,0,5)
38.51	2.3377	23.4	(1,1,-5)
38.52	2.3374	23.4	(1,-1,4)
38.52	2.3371	23.3	(1,1,3)
38.53	2.3363	23.3	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-2.39262

eV/atom

Energy/atom

-7.15339

eV/atom

Energy above Hull

0.0507

eV/atom

Uncorrected Energy

-6.6552

eV/atom

Volume/atom

13.39

Å³

c/a Ratio

2.2777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.8546

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022560

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

5.4101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.727%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0470

smaller = more stable mixing

VEC

4.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjaq aaadqsll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043039

Reference Citation

The crystal structure and related material properties of Sr2YMnCu2O7 were obtained from the Materials Project database (MP-ID: mp-1043039, 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_Sr2YMnCu2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43753757
_cell_length_b   5.44006103
_cell_length_c   12.38521439
_cell_angle_alpha   102.72403267
_cell_angle_beta   102.68299143
_cell_angle_gamma   89.96421403
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YMnCu2O7
_chemical_formula_sum   'Sr4 Y2 Mn2 Cu4 O14'
_cell_volume   348.20563093
_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  0.33073800  0.34357900  0.70121200  1.0
  Sr  Sr1  1  0.62956200  0.65728800  0.29854700  1.0
  Sr  Sr2  1  0.83088900  0.85841200  0.70107100  1.0
  Sr  Sr3  1  0.12951900  0.14213000  0.29856800  1.0
  Y  Y4  1  0.98304100  0.00047200  0.99977200  1.0
  Y  Y5  1  0.48312000  0.50050800  0.99979900  1.0
  Mn  Mn6  1  0.27428900  0.68515200  0.50011800  1.0
  Mn  Mn7  1  0.77446200  0.31627500  0.49982100  1.0
  Cu  Cu8  1  0.91223300  0.43067000  0.85889000  1.0
  Cu  Cu9  1  0.05322800  0.57025200  0.14033700  1.0
  Cu  Cu10  1  0.41245800  0.92948400  0.85923700  1.0
  Cu  Cu11  1  0.55331300  0.07166900  0.14065900  1.0
  O  O12  1  0.13222200  0.34026600  0.49973300  1.0
  O  O13  1  0.63244700  0.66050900  0.49975500  1.0
  O  O14  1  0.17770900  0.19573300  0.87537800  1.0
  O  O15  1  0.30288800  0.80584600  0.12458600  1.0
  O  O16  1  0.67821500  0.18081000  0.87521000  1.0
  O  O17  1  0.80298800  0.82035500  0.12449800  1.0
  O  O18  1  0.66321200  0.68031800  0.87506800  1.0
  O  O19  1  0.78806000  0.32056700  0.12479600  1.0
  O  O20  1  0.16298300  0.69528500  0.87506800  1.0
  O  O21  1  0.28797000  0.30664000  0.12440100  1.0
  O  O22  1  0.30279700  0.83812600  0.65536600  1.0
  O  O23  1  0.64801600  0.16323100  0.34459600  1.0
  O  O24  1  0.80387100  0.31968800  0.65530300  1.0
  O  O25  1  0.14812200  0.68316700  0.34509000  1.0

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