Sr2GaNi2O7

High-Entropy Materials HEA

MP-ID: mp-1043888 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2GaNi2O7

MP-ID

mp-1043888

Elements

Sites

Density

4.5879

g/cm³

Volume

343.37

Å³

Cell a

13.0396

Cell b

13.0396

Cell c

5.0393

α Angle

78.93

β Angle

78.93

γ Angle

147.03

Space Group

Point Group

Crystal System

Monoclinic

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
7.07	12.5035	39.3	(1,-1,0)
14.17	6.2518	26.4	(2,-2,0)
16.65	5.3245	3.5	(1,0,0)
19.46	4.5613	7.5	(2,-1,0)
21.32	4.1678	9.5	(3,-3,0)
23.98	3.7106	3.2	(0,0,1)
24.12	3.6891	3.1	(1,1,1)
24.15	3.6848	9.1	(3,-2,0)
25.03	3.5573	17.1	(1,-1,1)
25.17	3.5383	17.2	(2,0,1)
27.96	3.1909	51.6	(2,-2,1)
28.09	3.1772	53.5	(3,-1,1)
28.56	3.1259	10.5	(4,-4,0)
29.91	2.9877	6.6	(4,-3,0)
32.30	2.7714	100.0	(3,-3,1)
32.41	2.7624	98.0	(4,-2,1)
32.87	2.7248	61.9	(1,1,0)
33.66	2.6623	8.3	(2,0,0)
35.63	2.5196	57.3	(1,1,2)
35.91	2.5007	52.1	(5,-5,0)
35.95	2.4978	5.0	(3,-1,0)
36.29	2.4754	1.1	(5,-4,0)
36.37	2.4700	10.5	(2,0,2)
37.61	2.3917	2.9	(1,0,-1)

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Energy Properties

Formation Energy/atom

-1.76058

eV/atom

Energy/atom

-6.14466

eV/atom

Energy above Hull

0.2422

eV/atom

Uncorrected Energy

-5.3204

eV/atom

Volume/atom

14.31

Å³

c/a Ratio

0.3865

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.6363

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028060

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

4.3547

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.764%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9978

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkhf aaaeaxzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043888

Reference Citation

The crystal structure and related material properties of Sr2GaNi2O7 were obtained from the Materials Project database (MP-ID: mp-1043888, 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_Sr2GaNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.03958166
_cell_length_b   13.03958166
_cell_length_c   5.03929654
_cell_angle_alpha   78.92969980
_cell_angle_beta   78.92969980
_cell_angle_gamma   147.02763529
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GaNi2O7
_chemical_formula_sum   'Sr4 Ga2 Ni4 O14'
_cell_volume   343.36699379
_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  0.83217700  0.63984100  0.02227200  1.0
  Sr  Sr1  1  0.16806300  0.35997200  0.99226300  1.0
  Sr  Sr2  1  0.35997200  0.16806300  0.99226300  1.0
  Sr  Sr3  1  0.63984100  0.83217700  0.02227200  1.0
  Ga  Ga4  1  0.18208400  0.18208400  0.52372700  1.0
  Ga  Ga5  1  0.81837800  0.81837800  0.38607000  1.0
  Ni  Ni6  1  0.06477500  0.42988000  0.50998700  1.0
  Ni  Ni7  1  0.42988000  0.06477500  0.50998700  1.0
  Ni  Ni8  1  0.56427800  0.93868000  0.50711400  1.0
  Ni  Ni9  1  0.93868000  0.56427800  0.50711400  1.0
  O  O10  1  0.67091400  0.31071400  0.03248600  1.0
  O  O11  1  0.14840800  0.14840800  0.17859400  1.0
  O  O12  1  0.67666000  0.31924400  0.51120500  1.0
  O  O13  1  0.64445800  0.78455900  0.55284100  1.0
  O  O14  1  0.83452400  0.18506700  0.98486800  1.0
  O  O15  1  0.83127500  0.17596000  0.50275800  1.0
  O  O16  1  0.85129100  0.85129100  0.97544400  1.0
  O  O17  1  0.31071400  0.67091400  0.03248600  1.0
  O  O18  1  0.31924400  0.67666000  0.51120500  1.0
  O  O19  1  0.21826300  0.35657600  0.48089000  1.0
  O  O20  1  0.35657600  0.21826300  0.48089000  1.0
  O  O21  1  0.78455900  0.64445800  0.55284100  1.0
  O  O22  1  0.17596000  0.83127500  0.50275800  1.0
  O  O23  1  0.18506700  0.83452400  0.98486800  1.0

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