Sr2YCo2O7

High-Entropy Materials HEA

MP-ID: mp-1047167 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Sr2YCo2O7

MP-ID

mp-1047167

Elements

Sites

Density

4.7392

g/cm³

Volume

346.19

Å³

Cell a

12.6230

Cell b

12.6230

Cell c

12.6230

α Angle

155.61

β Angle

155.34

γ Angle

34.96

Space Group

Imma

Point Group

mmm

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
7.34	12.0400	35.9	(1,1,-1)
14.72	6.0200	1.4	(2,2,-2)
17.03	5.2071	5.1	(1,0,-1)
19.99	4.4421	1.4	(2,1,-2)
22.15	4.0133	6.2	(3,3,-3)
23.46	3.7915	9.6	(1,-1,0)
24.62	3.6165	5.3	(2,0,-1)
27.81	3.2082	17.7	(3,1,-2)
29.68	3.0100	6.6	(4,4,-4)
32.49	2.7561	100.0	(4,2,-3)
33.24	2.6956	22.5	(1,-1,1)
33.61	2.6667	18.2	(1,-1,-1)
36.52	2.4602	1.7	(1,3,-3)
36.87	2.4382	1.2	(3,1,-3)
37.82	2.3786	5.4	(2,-1,-1)
40.30	2.2377	11.0	(2,4,-4)
40.62	2.2211	8.4	(4,2,-4)
42.21	2.1411	2.1	(4,1,-3)
45.19	2.0067	12.1	(6,6,-6)
46.04	1.9715	1.5	(2,5,-4)
46.25	1.9629	2.3	(5,2,-4)
47.99	1.8958	29.1	(2,-2,0)
48.62	1.8727	1.8	(3,-1,-1)
50.84	1.7958	3.3	(4,6,-6)

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Energy Properties

Formation Energy/atom

-2.24178

eV/atom

Energy/atom

-7.14149

eV/atom

Energy above Hull

0.2444

eV/atom

Uncorrected Energy

-6.4677

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.6422

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

2.9663

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.476%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0536

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachprk aaacyrdz aaadrwqn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047167

Reference Citation

The crystal structure and related material properties of Sr2YCo2O7 were obtained from the Materials Project database (MP-ID: mp-1047167, 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_Sr2YCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.62294698
_cell_length_b   12.62294698
_cell_length_c   12.62294698
_cell_angle_alpha   155.60812398
_cell_angle_beta   155.33931745
_cell_angle_gamma   34.96153373
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCo2O7
_chemical_formula_sum   'Sr4 Y2 Co4 O14'
_cell_volume   346.18699277
_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  0.82623800  0.78377100  0.95753300  1.0
  Sr  Sr1  1  0.17376200  0.21622900  0.04246700  1.0
  Sr  Sr2  1  0.67376200  0.63129600  0.95753300  1.0
  Sr  Sr3  1  0.32623800  0.36870400  0.04246700  1.0
  Y  Y4  1  0.50000000  0.50000000  0.00000000  1.0
  Y  Y5  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co6  1  0.41687600  0.92722800  0.51035200  1.0
  Co  Co7  1  0.58312400  0.07277200  0.48964800  1.0
  Co  Co8  1  0.08312400  0.59347600  0.51035200  1.0
  Co  Co9  1  0.91687600  0.40652400  0.48964800  1.0
  O  O10  1  0.00000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.50000000  0.50000000  1.0
  O  O12  1  0.19472200  0.19472200  0.50000000  1.0
  O  O13  1  0.30527800  0.80527800  0.00000000  1.0
  O  O14  1  0.80527800  0.80527800  0.50000000  1.0
  O  O15  1  0.69472200  0.19472200  0.00000000  1.0
  O  O16  1  0.68688300  0.68688300  0.50000000  1.0
  O  O17  1  0.81311700  0.31311700  0.00000000  1.0
  O  O18  1  0.31311700  0.31311700  0.50000000  1.0
  O  O19  1  0.18688300  0.68688300  0.00000000  1.0
  O  O20  1  0.84389700  0.30529900  0.46140200  1.0
  O  O21  1  0.15610300  0.69470100  0.53859800  1.0
  O  O22  1  0.65610300  0.11750600  0.46140200  1.0
  O  O23  1  0.34389700  0.88249400  0.53859800  1.0

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