Sr2YCu2MoO7

High-Entropy Materials HEA

MP-ID: mp-1043436 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2YCu2MoO7

MP-ID

mp-1043436

Elements

Sites

Density

5.4632

g/cm³

Volume

364.24

Å³

Cell a

12.4720

Cell b

12.4720

Cell c

5.5431

α Angle

77.43

β Angle

77.43

γ Angle

143.75

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
7.46	11.8530	46.4	(1,-1,0)
14.95	5.9265	3.8	(2,-2,0)
16.42	5.3982	8.1	(1,0,0)
16.43	5.3964	3.7	(1,0,1)
19.56	4.5383	15.1	(2,-1,0)
19.56	4.5373	2.1	(2,-1,1)
22.50	3.9510	1.1	(3,-3,0)
22.92	3.8803	1.9	(1,1,1)
23.69	3.7557	5.3	(1,-1,1)
24.13	3.6877	2.2	(2,0,1)
24.71	3.6032	14.2	(3,-2,0)
27.08	3.2925	23.9	(2,-2,1)
27.47	3.2464	15.0	(3,-1,1)
30.16	2.9633	3.2	(4,-4,0)
30.94	2.8900	4.7	(4,-3,0)
32.00	2.7969	100.0	(3,-3,1)
32.30	2.7719	67.9	(1,1,0)
32.31	2.7710	84.7	(1,1,2)
32.34	2.7684	82.7	(4,-2,1)
33.19	2.6991	1.6	(2,0,0)
36.14	2.4857	5.0	(1,0,-1)
36.74	2.4461	9.0	(2,1,1)
36.75	2.4456	3.9	(2,1,2)
37.75	2.3831	1.4	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-2.30956

eV/atom

Energy/atom

-7.19985

eV/atom

Energy above Hull

0.2430

eV/atom

Uncorrected Energy

-6.5836

eV/atom

Volume/atom

14.01

Å³

c/a Ratio

0.4444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3039

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8404

J/mol·K

Ω Parameter

25.6264

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.689%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0164

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjpv aaaeatkm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043436

Reference Citation

The crystal structure and related material properties of Sr2YCu2MoO7 were obtained from the Materials Project database (MP-ID: mp-1043436, 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_Sr2YCu2MoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.47197116
_cell_length_b   12.47197116
_cell_length_c   5.54307352
_cell_angle_alpha   77.42517294
_cell_angle_beta   77.42517294
_cell_angle_gamma   143.74660409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2YCu2MoO7
_chemical_formula_sum   'Sr4 Y2 Cu4 Mo2 O14'
_cell_volume   364.24051522
_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  0.38607500  0.16846700  0.98406300  1.0
  Sr  Sr1  1  0.62978200  0.84145900  0.02720900  1.0
  Sr  Sr2  1  0.84145900  0.62978200  0.02720900  1.0
  Sr  Sr3  1  0.16846600  0.38607500  0.98406300  1.0
  Y  Y4  1  0.99525000  0.49771900  0.01953800  1.0
  Y  Y5  1  0.49771900  0.99525000  0.01953800  1.0
  Cu  Cu6  1  0.43576500  0.06045200  0.51782200  1.0
  Cu  Cu7  1  0.56677000  0.94032000  0.51221700  1.0
  Cu  Cu8  1  0.94032000  0.56677000  0.51221700  1.0
  Cu  Cu9  1  0.06045200  0.43576500  0.51782200  1.0
  Mo  Mo10  1  0.85363900  0.85363900  0.43431700  1.0
  Mo  Mo11  1  0.15964400  0.15964400  0.53548200  1.0
  O  O12  1  0.21051800  0.21051800  0.10437500  1.0
  O  O13  1  0.87417800  0.87417800  0.03706300  1.0
  O  O14  1  0.67301000  0.29437100  0.01603000  1.0
  O  O15  1  0.33511400  0.70607900  0.47508400  1.0
  O  O16  1  0.70607900  0.33511400  0.47508400  1.0
  O  O17  1  0.29437100  0.67301000  0.01603000  1.0
  O  O18  1  0.20493800  0.83357300  0.01489400  1.0
  O  O19  1  0.79240700  0.16868100  0.55545500  1.0
  O  O20  1  0.16868100  0.79240700  0.55545500  1.0
  O  O21  1  0.83357300  0.20493800  0.01489400  1.0
  O  O22  1  0.78539500  0.63668000  0.59150100  1.0
  O  O23  1  0.18680500  0.33653100  0.47758400  1.0
  O  O24  1  0.33653100  0.18680500  0.47758400  1.0
  O  O25  1  0.63668000  0.78539500  0.59150100  1.0

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