Sr4Sc(MoO4)3

High-Entropy Materials HEA

MP-ID: mp-3294616 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Sr4Sc(MoO4)3

MP-ID

mp-3294616

Elements

Sites

Density

5.7188

g/cm³

Volume

254.14

Å³

Cell a

5.6234

Cell b

5.6225

Cell c

8.0380

α Angle

89.93

β Angle

90.02

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
11.01	8.0380	8.4	(0,0,1)
15.76	5.6234	4.2	(1,0,0)
15.76	5.6225	4.2	(0,1,0)
19.25	4.6099	2.9	(0,1,1)
19.26	4.6085	2.8	(1,0,-1)
19.27	4.6069	3.0	(1,0,1)
19.28	4.6045	2.9	(0,1,-1)
22.12	4.0190	2.4	(0,0,2)
22.36	3.9761	1.9	(1,1,0)
22.36	3.9759	1.9	(1,-1,0)
24.97	3.5654	1.3	(1,-1,-1)
24.98	3.5648	1.3	(1,1,1)
24.99	3.5630	1.7	(1,1,-1)
25.00	3.5622	1.7	(1,-1,1)
27.26	3.2715	1.2	(0,1,2)
27.27	3.2704	1.2	(1,0,-2)
27.28	3.2692	1.2	(1,0,2)
27.29	3.2677	1.2	(0,1,-2)
31.64	2.8281	96.2	(1,-1,-2)
31.64	2.8274	96.1	(1,1,2)
31.66	2.8257	96.5	(1,1,-2)
31.67	2.8249	96.4	(1,-1,2)
31.83	2.8117	100.0	(2,0,0)
31.83	2.8112	100.0	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.87539

eV/atom

Energy/atom

-13.96876

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9688

eV/atom

Volume/atom

12.71

Å³

c/a Ratio

1.4294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3071

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

23.3467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0352

smaller = more stable mixing

VEC

3.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.291

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294616

Reference Citation

The crystal structure and related material properties of Sr4Sc(MoO4)3 were obtained from the Materials Project database (MP-ID: mp-3294616, 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_Sr4Sc(MoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62335010
_cell_length_b   5.62248064
_cell_length_c   8.03804387
_cell_angle_alpha   89.92874186
_cell_angle_beta   90.02164146
_cell_angle_gamma   89.99780833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Sc(MoO4)3
_chemical_formula_sum   'Sr4 Sc1 Mo3 O12'
_cell_volume   254.14004181
_cell_formula_units_Z   1
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  0.00053407  0.00182859  0.25071254  1.0
  Sr  Sr1  1  0.49962588  0.50182199  0.25068145  1.0
  Sr  Sr2  1  0.50037412  0.49817801  0.74931755  1.0
  Sr  Sr3  1  0.99946493  0.99817141  0.74928746  1.0
  Sc  Sc4  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo5  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo6  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo7  1  0.00000000  0.50000100  0.50000000  1.0
  O  O8  1  0.69615447  0.28774782  0.00307610  1.0
  O  O9  1  0.78772630  0.80382812  0.00355296  1.0
  O  O10  1  0.49371977  0.99982586  0.24648976  1.0
  O  O11  1  0.00811750  0.49888606  0.25404976  1.0
  O  O12  1  0.74741884  0.74645604  0.49650908  1.0
  O  O13  1  0.75356975  0.24735081  0.49703653  1.0
  O  O14  1  0.24643025  0.75264919  0.50296347  1.0
  O  O15  1  0.25258116  0.25354396  0.50349092  1.0
  O  O16  1  0.99188250  0.50111394  0.74594924  1.0
  O  O17  1  0.50628023  0.00017414  0.75351024  1.0
  O  O18  1  0.21227370  0.19617188  0.99644604  1.0
  O  O19  1  0.30384553  0.71225218  0.99692390  1.0

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