Sr2GaCo2O7

High-Entropy Materials HEA

MP-ID: mp-1046936 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sr2GaCo2O7

MP-ID

mp-1046936

Elements

Sites

Density

4.8822

g/cm³

Volume

323.00

Å³

Cell a

5.1760

Cell b

5.2387

Cell c

12.4653

α Angle

102.13

β Angle

101.93

γ Angle

89.98

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
7.42	11.9118	25.6	(0,0,1)
14.87	5.9559	33.5	(0,0,2)
17.33	5.1165	4.4	(0,1,0)
17.33	5.1164	4.5	(0,1,-1)
20.31	4.3730	6.9	(0,1,1)
20.31	4.3728	4.5	(0,1,-2)
22.39	3.9706	10.5	(0,0,3)
24.17	3.6827	4.2	(1,1,-1)
24.18	3.6812	4.0	(1,-1,0)
25.27	3.5250	4.0	(0,1,2)
25.27	3.5247	6.4	(0,1,-3)
25.31	3.5192	12.7	(1,1,0)
25.32	3.5178	12.0	(1,-1,1)
25.32	3.5176	11.8	(1,1,-2)
25.33	3.5164	12.2	(1,-1,-1)
28.49	3.1334	51.9	(1,1,1)
28.50	3.1324	50.8	(1,-1,2)
28.51	3.1311	52.4	(1,1,-3)
28.51	3.1303	50.9	(1,-1,-2)
30.01	2.9780	6.7	(0,0,4)
31.34	2.8541	3.9	(0,1,3)
31.34	2.8539	2.9	(0,1,-4)
33.17	2.7012	58.6	(1,1,2)
33.17	2.7005	60.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.92931

eV/atom

Energy/atom

-6.53893

eV/atom

Energy above Hull

0.2288

eV/atom

Uncorrected Energy

-5.8652

eV/atom

Volume/atom

13.46

Å³

c/a Ratio

2.4083

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1499

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034520

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

64.2464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0015

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.076

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachovk aaadywww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046936

Reference Citation

The crystal structure and related material properties of Sr2GaCo2O7 were obtained from the Materials Project database (MP-ID: mp-1046936, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sr2GaCo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17601325
_cell_length_b   5.23867690
_cell_length_c   12.46532943
_cell_angle_alpha   102.13103923
_cell_angle_beta   101.92624895
_cell_angle_gamma   89.97707271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GaCo2O7
_chemical_formula_sum   'Sr4 Ga2 Co4 O14'
_cell_volume   322.99505763
_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  0.15591300  0.15847600  0.29941600  1.0
  Sr  Sr1  1  0.85713000  0.84358700  0.70023300  1.0
  Sr  Sr2  1  0.65561100  0.64434800  0.29917100  1.0
  Sr  Sr3  1  0.35664300  0.35958500  0.70050900  1.0
  Ga  Ga4  1  0.20168200  0.82111700  0.49961600  1.0
  Ga  Ga5  1  0.70080600  0.18094200  0.49853100  1.0
  Co  Co6  1  0.44481800  0.93978700  0.87577700  1.0
  Co  Co7  1  0.06711500  0.56150700  0.12124400  1.0
  Co  Co8  1  0.94728500  0.44091400  0.88166600  1.0
  Co  Co9  1  0.57182400  0.06402300  0.12961900  1.0
  O  O10  1  0.80826900  0.30373800  0.13147300  1.0
  O  O11  1  0.83244700  0.84135400  0.49897800  1.0
  O  O12  1  0.30890900  0.33088100  0.13435400  1.0
  O  O13  1  0.84445400  0.35130200  0.64450100  1.0
  O  O14  1  0.69120000  0.18305000  0.85750500  1.0
  O  O15  1  0.19651600  0.17764700  0.86373500  1.0
  O  O16  1  0.33317200  0.16235000  0.49918600  1.0
  O  O17  1  0.18156100  0.68230300  0.86566100  1.0
  O  O18  1  0.68308400  0.69302500  0.87309200  1.0
  O  O19  1  0.34367000  0.79926300  0.64611000  1.0
  O  O20  1  0.19592900  0.65228500  0.35182300  1.0
  O  O21  1  0.69336800  0.19869200  0.34826200  1.0
  O  O22  1  0.84086200  0.80716000  0.14136800  1.0
  O  O23  1  0.33937800  0.83318300  0.14084300  1.0

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