Sr2AlCu2MoO7

High-Entropy Materials HEA

MP-ID: mp-1043885 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Sr2AlCu2MoO7

MP-ID

mp-1043885

Elements

Sites

Density

5.0717

g/cm³

Volume

351.81

Å³

Cell a

12.4749

Cell b

12.4749

Cell c

5.4359

α Angle

77.68

β Angle

77.68

γ Angle

144.45

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
7.44	11.8793	8.5	(1,-1,0)
16.69	5.3103	7.2	(1,0,0)
19.78	4.4886	16.9	(2,-1,0)
22.45	3.9598	3.8	(3,-3,0)
23.36	3.8086	1.1	(1,1,1)
24.09	3.6950	1.1	(1,-1,1)
24.86	3.5810	14.4	(3,-2,0)
27.42	3.2530	76.4	(2,-2,1)
27.83	3.2061	74.9	(3,-1,1)
30.09	2.9698	2.1	(4,-4,0)
31.04	2.8808	4.5	(4,-3,0)
32.27	2.7742	53.9	(3,-3,1)
32.62	2.7450	50.6	(4,-2,1)
32.88	2.7241	78.0	(1,1,0)
32.96	2.7174	100.0	(1,1,2)
33.84	2.6489	2.8	(2,0,2)
36.28	2.4761	3.7	(3,-1,0)
36.80	2.4426	7.1	(1,0,-1)
37.42	2.4030	8.2	(2,1,1)
37.48	2.3996	1.9	(2,1,2)
37.87	2.3759	66.9	(5,-5,0)
38.13	2.3601	33.8	(4,-4,1)
38.38	2.3455	4.0	(2,-1,-1)
38.43	2.3422	2.1	(2,-1,2)

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Energy Properties

Formation Energy/atom

-2.14798

eV/atom

Energy/atom

-6.82569

eV/atom

Energy above Hull

0.3369

eV/atom

Uncorrected Energy

-6.2095

eV/atom

Volume/atom

13.53

Å³

c/a Ratio

0.4357

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015970

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

9.3561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.291%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9819

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.805

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8101

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkgz aaaeapeg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043885

Reference Citation

The crystal structure and related material properties of Sr2AlCu2MoO7 were obtained from the Materials Project database (MP-ID: mp-1043885, 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_Sr2AlCu2MoO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.47491964
_cell_length_b   12.47491964
_cell_length_c   5.43585818
_cell_angle_alpha   77.67992591
_cell_angle_beta   77.67992591
_cell_angle_gamma   144.44718677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlCu2MoO7
_chemical_formula_sum   'Sr4 Al2 Cu4 Mo2 O14'
_cell_volume   351.80731630
_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  0.62029100  0.83852500  0.03681800  1.0
  Sr  Sr1  1  0.38053400  0.15978100  0.99861400  1.0
  Sr  Sr2  1  0.15978100  0.38053400  0.99861400  1.0
  Sr  Sr3  1  0.83852500  0.62029100  0.03681800  1.0
  Al  Al4  1  0.99651700  0.49591900  0.01346300  1.0
  Al  Al5  1  0.49591900  0.99651700  0.01346300  1.0
  Cu  Cu6  1  0.55427200  0.94429900  0.51904200  1.0
  Cu  Cu7  1  0.44294200  0.05207400  0.52101500  1.0
  Cu  Cu8  1  0.05207400  0.44294200  0.52101500  1.0
  Cu  Cu9  1  0.94429900  0.55427200  0.51904200  1.0
  Mo  Mo10  1  0.16834900  0.16834900  0.57963500  1.0
  Mo  Mo11  1  0.83809200  0.83809200  0.42240500  1.0
  O  O12  1  0.82324800  0.82324800  0.05866400  1.0
  O  O13  1  0.19284200  0.19284200  0.09845600  1.0
  O  O14  1  0.37210400  0.76596100  0.37518600  1.0
  O  O15  1  0.63128800  0.23268500  0.01479200  1.0
  O  O16  1  0.23268500  0.63128800  0.01479200  1.0
  O  O17  1  0.76596100  0.37210400  0.37518600  1.0
  O  O18  1  0.72206100  0.11315700  0.67752200  1.0
  O  O19  1  0.27317500  0.88057700  0.01800900  1.0
  O  O20  1  0.88057700  0.27317500  0.01800900  1.0
  O  O21  1  0.11315700  0.72206100  0.67752200  1.0
  O  O22  1  0.18786600  0.34783200  0.48413100  1.0
  O  O23  1  0.80199600  0.64540200  0.57298500  1.0
  O  O24  1  0.64540200  0.80199600  0.57298500  1.0
  O  O25  1  0.34783200  0.18786500  0.48413100  1.0

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