Sr2YNi2O7

High-Entropy Materials HEA

MP-ID: mp-1047522 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2YNi2O7

MP-ID

mp-1047522

Elements

Sites

Density

4.8177

g/cm³

Volume

340.22

Å³

Cell a

12.2900

Cell b

12.2900

Cell c

12.2900

α Angle

154.69

β Angle

154.58

γ Angle

36.18

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
7.57	11.6826	39.1	(1,1,-1)
15.17	5.8413	3.3	(2,2,-2)
16.90	5.2472	3.7	(1,0,-1)
22.84	3.8942	5.3	(3,3,-3)
23.31	3.8159	8.7	(1,-1,0)
24.54	3.6273	4.4	(2,0,-1)
27.93	3.1946	12.4	(3,1,-2)
30.61	2.9206	5.0	(4,4,-4)
32.86	2.7255	100.0	(4,2,-3)
33.13	2.7041	22.7	(1,-1,1)
33.28	2.6924	20.0	(1,-1,-1)
36.62	2.4539	2.3	(1,3,-3)
36.76	2.4451	1.8	(3,1,-3)
37.51	2.3975	3.7	(2,-1,-1)
38.83	2.3193	1.6	(5,3,-4)
40.62	2.2211	10.7	(2,4,-4)
40.74	2.2146	8.9	(4,2,-4)
42.19	2.1421	1.7	(4,1,-3)
46.47	1.9540	1.5	(5,2,-4)
46.65	1.9471	12.9	(6,6,-6)
47.66	1.9079	30.6	(2,-2,0)
48.34	1.8830	1.9	(3,-1,-1)
51.70	1.7680	1.7	(4,6,-6)
51.81	1.7647	1.9	(6,4,-6)

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Energy Properties

Formation Energy/atom

-2.12562

eV/atom

Energy/atom

-6.79979

eV/atom

Energy above Hull

0.1964

eV/atom

Uncorrected Energy

-5.9755

eV/atom

Volume/atom

14.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9128

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005620

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

3.5989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0503

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgtq aaacymwa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047522

Reference Citation

The crystal structure and related material properties of Sr2YNi2O7 were obtained from the Materials Project database (MP-ID: mp-1047522, 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_Sr2YNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28995986
_cell_length_b   12.28995986
_cell_length_c   12.28995986
_cell_angle_alpha   154.69108784
_cell_angle_beta   154.57892480
_cell_angle_gamma   36.17736991
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YNi2O7
_chemical_formula_sum   'Sr4 Y2 Ni4 O14'
_cell_volume   340.21718198
_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  0.84086100  0.79585700  0.97621500  1.0
  Sr  Sr1  1  0.18035800  0.20414300  0.04500400  1.0
  Sr  Sr2  1  0.68035800  0.63535500  0.97621500  1.0
  Sr  Sr3  1  0.34086100  0.36464500  0.04500400  1.0
  Y  Y4  1  0.51675300  0.50000000  0.01675300  1.0
  Y  Y5  1  0.01675300  0.00000000  0.01675300  1.0
  Ni  Ni6  1  0.43271200  0.92505200  0.52357100  1.0
  Ni  Ni7  1  0.59851900  0.07494800  0.50766000  1.0
  Ni  Ni8  1  0.09851900  0.59086000  0.52357100  1.0
  Ni  Ni9  1  0.93271200  0.40914000  0.50766000  1.0
  O  O10  1  0.01366400  0.51015300  0.02381700  1.0
  O  O11  1  0.51366400  0.48984700  0.50351000  1.0
  O  O12  1  0.19732300  0.20283500  0.51538300  1.0
  O  O13  1  0.31254800  0.79716500  0.99448800  1.0
  O  O14  1  0.81254800  0.81806000  0.51538300  1.0
  O  O15  1  0.69732300  0.18194000  0.99448800  1.0
  O  O16  1  0.71163100  0.67651900  0.51668700  1.0
  O  O17  1  0.84016800  0.32348100  0.03511200  1.0
  O  O18  1  0.34016800  0.30505600  0.51668700  1.0
  O  O19  1  0.21163100  0.69494400  0.03511200  1.0
  O  O20  1  0.85461300  0.30440400  0.48002100  1.0
  O  O21  1  0.17561700  0.69559600  0.55020900  1.0
  O  O22  1  0.67561700  0.12540800  0.48002100  1.0
  O  O23  1  0.35461300  0.87459200  0.55020900  1.0

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