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Sr2YNi2O7

High-Entropy Materials HEA

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

Basic Information

Formula
Sr2YNi2O7
MP-ID
mp-1047522
Elements
4
Sites
24
Density
4.8177
g/cm³
Volume
340.22
ų
Cell a
12.2900
Å
Cell b
12.2900
Å
Cell c
12.2900
Å
α Angle
154.69
°
β Angle
154.58
°
γ Angle
36.18
°
Space Group
Ima2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9128
μB
Mag. Ordering
FiM
Mag. Sites
10
Magnetization/Volume
0.005620
μB/ų

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
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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