Sr2Cu2MoO7

High-Entropy Materials HEA

MP-ID: mp-1043112 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2Cu2MoO7

MP-ID

mp-1043112

Elements

Sites

Density

4.6094

g/cm³

Volume

367.65

Å³

Cell a

13.4757

Cell b

13.4757

Cell c

5.3118

α Angle

78.81

β Angle

78.81

γ Angle

147.78

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
6.83	12.9466	10.1	(1,-1,0)
13.68	6.4733	24.3	(2,-2,0)
16.93	5.2357	13.3	(1,0,0)
17.04	5.2028	1.9	(1,0,1)
19.53	4.5449	14.4	(2,-1,0)
19.63	4.5233	1.3	(2,-1,1)
20.58	4.3155	57.9	(3,-3,0)
23.43	3.7973	6.6	(0,0,1)
23.80	3.7391	4.2	(1,1,1)
23.92	3.7197	11.5	(3,-2,0)
24.43	3.6438	2.9	(1,-1,1)
24.78	3.5923	5.9	(2,0,1)
27.23	3.2753	100.0	(2,-2,1)
27.55	3.2378	86.5	(3,-1,1)
27.56	3.2366	1.6	(4,-4,0)
29.36	3.0419	5.6	(4,-3,0)
31.38	2.8508	48.3	(3,-3,1)
31.66	2.8259	38.5	(4,-2,1)
33.52	2.6731	52.1	(1,1,0)
33.75	2.6556	63.0	(1,1,2)
34.48	2.6014	5.0	(2,0,2)
34.64	2.5893	38.8	(5,-5,0)
35.43	2.5335	2.3	(5,-4,0)
36.36	2.4707	6.6	(3,-1,0)

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Energy Properties

Formation Energy/atom

-1.81187

eV/atom

Energy/atom

-6.56725

eV/atom

Energy above Hull

0.3703

eV/atom

Uncorrected Energy

-5.8997

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.3942

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005170

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

5.9447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.780%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9795

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.056

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjcz aaaeatbe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043112

Reference Citation

The crystal structure and related material properties of Sr2Cu2MoO7 were obtained from the Materials Project database (MP-ID: mp-1043112, 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_Sr2Cu2MoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.47572037
_cell_length_b   13.47572037
_cell_length_c   5.31177259
_cell_angle_alpha   78.81223433
_cell_angle_beta   78.81223433
_cell_angle_gamma   147.78071141
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Cu2MoO7
_chemical_formula_sum   'Sr4 Cu4 Mo2 O14'
_cell_volume   367.64984311
_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  0.37438700  0.14310800  0.01071600  1.0
  Sr  Sr1  1  0.62749600  0.85706700  0.02495700  1.0
  Sr  Sr2  1  0.85706700  0.62749600  0.02495700  1.0
  Sr  Sr3  1  0.14310800  0.37438700  0.01071600  1.0
  Cu  Cu4  1  0.43701700  0.05870500  0.52370000  1.0
  Cu  Cu5  1  0.56355900  0.94169900  0.51345400  1.0
  Cu  Cu6  1  0.94169900  0.56355900  0.51345400  1.0
  Cu  Cu7  1  0.05870500  0.43701700  0.52370000  1.0
  Mo  Mo8  1  0.83731500  0.83731500  0.41380700  1.0
  Mo  Mo9  1  0.15465800  0.15465800  0.53567100  1.0
  O  O10  1  0.20238800  0.20238800  0.11614400  1.0
  O  O11  1  0.83420900  0.83420900  0.02984000  1.0
  O  O12  1  0.67553700  0.32422600  0.02208200  1.0
  O  O13  1  0.32722700  0.67447700  0.51494400  1.0
  O  O14  1  0.67447700  0.32722700  0.51494400  1.0
  O  O15  1  0.32422600  0.67553700  0.02208200  1.0
  O  O16  1  0.17313600  0.82620600  0.02156000  1.0
  O  O17  1  0.82876300  0.17150500  0.51621600  1.0
  O  O18  1  0.17150500  0.82876300  0.51621600  1.0
  O  O19  1  0.82620600  0.17313600  0.02156000  1.0
  O  O20  1  0.78712300  0.65564500  0.57577300  1.0
  O  O21  1  0.20207400  0.33075500  0.50501500  1.0
  O  O22  1  0.33075500  0.20207400  0.50501500  1.0
  O  O23  1  0.65564500  0.78712300  0.57577300  1.0

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