Sr2GaMo2O7

High-Entropy Materials HEA

MP-ID: mp-1046487 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Sr2GaMo2O7

MP-ID

mp-1046487

Elements

Sites

Density

5.0693

g/cm³

Volume

359.56

Å³

Cell a

11.9115

Cell b

11.9115

Cell c

5.7429

α Angle

76.10

β Angle

76.10

γ Angle

27.09

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
15.80	5.6104	26.1	(2,2,0)
15.93	5.5647	1.3	(0,0,1)
19.48	4.5571	1.5	(1,1,-1)
19.49	4.5535	7.3	(2,2,1)
19.85	4.4726	1.0	(2,1,0)
22.21	4.0019	30.7	(1,0,1)
23.60	3.7700	27.3	(1,0,-1)
23.61	3.7687	29.2	(2,1,1)
23.79	3.7403	18.5	(3,3,0)
25.17	3.5378	7.1	(2,2,-1)
25.19	3.5350	2.6	(3,3,1)
27.37	3.2589	43.2	(2,1,-1)
27.38	3.2571	41.6	(3,2,1)
31.15	2.8714	69.5	(1,1,2)
31.90	2.8052	8.6	(4,4,0)
31.96	2.8003	2.6	(3,3,-1)
31.98	2.7983	2.9	(4,4,1)
32.08	2.7899	77.4	(1,-1,0)
32.76	2.7334	100.0	(3,2,-1)
32.78	2.7318	91.2	(4,3,1)
33.09	2.7075	2.2	(2,0,0)
35.10	2.5570	3.1	(1,1,-2)
35.12	2.5553	4.1	(3,3,2)
35.38	2.5370	3.6	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.28819

eV/atom

Energy/atom

-7.51653

eV/atom

Energy above Hull

0.2310

eV/atom

Uncorrected Energy

-6.5821

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

0.4821

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022250

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

8.9599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.843%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9715

smaller = more stable mixing

VEC

3.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.742

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachocl aaaeaqnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046487

Reference Citation

The crystal structure and related material properties of Sr2GaMo2O7 were obtained from the Materials Project database (MP-ID: mp-1046487, 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_Sr2GaMo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.91148860
_cell_length_b   11.91148860
_cell_length_c   5.74285194
_cell_angle_alpha   76.09624464
_cell_angle_beta   76.09624464
_cell_angle_gamma   27.09122006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2GaMo2O7
_chemical_formula_sum   'Sr4 Ga2 Mo4 O14'
_cell_volume   359.56089822
_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  0.15466900  0.14701100  0.32672500  1.0
  Sr  Sr1  1  0.85298900  0.84533100  0.67327500  1.0
  Sr  Sr2  1  0.65286700  0.64835900  0.86789700  1.0
  Sr  Sr3  1  0.35164100  0.34713300  0.13210300  1.0
  Ga  Ga4  1  0.28754900  0.20824300  0.67761200  1.0
  Ga  Ga5  1  0.79175700  0.71245100  0.32238800  1.0
  Mo  Mo6  1  0.43728700  0.43859900  0.56222400  1.0
  Mo  Mo7  1  0.06843100  0.07067000  0.92696100  1.0
  Mo  Mo8  1  0.92933000  0.93156900  0.07303900  1.0
  Mo  Mo9  1  0.56140100  0.56271300  0.43777600  1.0
  O  O10  1  0.32696700  0.80892300  0.19058400  1.0
  O  O11  1  0.62814100  0.87244500  0.61619000  1.0
  O  O12  1  0.82133200  0.32663900  0.18059600  1.0
  O  O13  1  0.81382200  0.84433100  0.13243700  1.0
  O  O14  1  0.16944900  0.66570800  0.33659100  1.0
  O  O15  1  0.66309400  0.18622800  0.33744900  1.0
  O  O16  1  0.12755500  0.37185900  0.38381000  1.0
  O  O17  1  0.67336100  0.17866800  0.81940400  1.0
  O  O18  1  0.19107700  0.67303300  0.80941600  1.0
  O  O19  1  0.28706000  0.34985500  0.74872800  1.0
  O  O20  1  0.15566900  0.18617800  0.86756300  1.0
  O  O21  1  0.65014500  0.71294000  0.25127200  1.0
  O  O22  1  0.33429200  0.83055100  0.66340900  1.0
  O  O23  1  0.81377200  0.33690600  0.66255100  1.0

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