Sr2Cr2GaO7

High-Entropy Materials HEA

MP-ID: mp-1046770 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

Sr2Cr2GaO7

MP-ID

mp-1046770

Elements

Sites

Density

4.3592

g/cm³

Volume

351.18

Å³

Cell a

12.9335

Cell b

12.9335

Cell c

12.9335

α Angle

156.38

β Angle

156.08

γ Angle

33.87

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
7.14	12.3727	51.4	(1,1,-1)
14.32	6.1863	23.3	(2,2,-2)
16.92	5.2397	2.6	(0,1,-1)
19.75	4.4952	3.3	(1,2,-2)
21.55	4.1242	4.4	(3,3,-3)
23.62	3.7670	1.3	(1,-1,0)
24.48	3.6365	3.7	(2,3,-3)
24.70	3.6037	10.0	(2,0,-1)
27.73	3.2175	35.2	(3,1,-2)
28.86	3.0932	2.4	(4,4,-4)
30.28	2.9513	2.3	(3,4,-4)
32.18	2.7814	100.0	(4,2,-3)
33.43	2.6807	24.5	(1,-1,1)
33.86	2.6470	26.8	(1,-1,-1)
34.23	2.6199	6.3	(0,2,-2)
34.65	2.5885	8.3	(2,0,-2)
36.30	2.4745	12.7	(5,5,-5)
36.53	2.4597	3.3	(1,3,-3)
36.94	2.4336	2.5	(3,1,-3)
37.63	2.3905	4.4	(5,3,-4)
37.79	2.3805	2.3	(1,-2,1)
39.22	2.2970	1.0	(0,3,-2)
40.12	2.2476	3.2	(2,4,-4)
40.49	2.2277	2.7	(4,2,-4)

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Energy Properties

Formation Energy/atom

-2.31605

eV/atom

Energy/atom

-7.34561

eV/atom

Energy above Hull

0.3401

eV/atom

Uncorrected Energy

-6.6117

eV/atom

Volume/atom

14.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028480

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

12.2013

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.732%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0318

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.454

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachooo aaaeamfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046770

Reference Citation

The crystal structure and related material properties of Sr2Cr2GaO7 were obtained from the Materials Project database (MP-ID: mp-1046770, 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_Sr2Cr2GaO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.93353008
_cell_length_b   12.93353008
_cell_length_c   12.93353008
_cell_angle_alpha   156.38021201
_cell_angle_beta   156.07587431
_cell_angle_gamma   33.86964200
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cr2GaO7
_chemical_formula_sum   'Sr4 Cr4 Ga2 O14'
_cell_volume   351.17685019
_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  0.33580500  0.84066100  0.48814400  1.0
  Sr  Sr1  1  0.66419500  0.15233900  0.50485600  1.0
  Sr  Sr2  1  0.85251700  0.34066100  0.50485600  1.0
  Sr  Sr3  1  0.14748300  0.65233900  0.48814400  1.0
  Cr  Cr4  1  0.57102800  0.56941100  0.99183900  1.0
  Cr  Cr5  1  0.92242800  0.92081100  0.99183900  1.0
  Cr  Cr6  1  0.07757200  0.06941100  0.99838300  1.0
  Cr  Cr7  1  0.42897200  0.42081100  0.99838300  1.0
  Ga  Ga8  1  0.68010200  0.79455400  0.97465600  1.0
  Ga  Ga9  1  0.31989800  0.29455400  0.11445200  1.0
  O  O10  1  0.17579500  0.16937100  0.49896500  1.0
  O  O11  1  0.64821900  0.15482300  0.30304200  1.0
  O  O12  1  0.17040700  0.66937100  0.99357600  1.0
  O  O13  1  0.14767400  0.16098700  0.95270600  1.0
  O  O14  1  0.32708400  0.32394100  0.49284500  1.0
  O  O15  1  0.33109600  0.82394100  0.99685700  1.0
  O  O16  1  0.35178100  0.65482300  0.50660500  1.0
  O  O17  1  0.82959300  0.82317000  0.49896500  1.0
  O  O18  1  0.82420500  0.32317000  0.99357600  1.0
  O  O19  1  0.70828100  0.66098700  0.01331300  1.0
  O  O20  1  0.85232600  0.80503200  0.01331300  1.0
  O  O21  1  0.29171900  0.30503200  0.95270600  1.0
  O  O22  1  0.67291600  0.16576100  0.99685700  1.0
  O  O23  1  0.66890400  0.66576100  0.49284500  1.0

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