Sr7SmFe4(MoO6)4

High-Entropy Materials HEA

MP-ID: mp-821676 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr7SmFe4(MoO6)4

MP-ID

mp-821676

Elements

Sites

Density

5.6547

g/cm³

Volume

515.32

Å³

Cell a

5.6325

Cell b

5.6780

Cell c

18.7491

α Angle

97.57

β Angle

90.44

γ Angle

119.54

Space Group

Point Group

Crystal System

Triclinic

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
4.77	18.5197	4.3	(0,0,1)
18.18	4.8799	1.4	(0,1,0)
18.20	4.8734	2.1	(1,-1,0)
18.49	4.7982	1.6	(1,-1,1)
19.16	4.6320	1.5	(1,-1,-1)
19.17	4.6299	1.2	(0,0,4)
19.18	4.6268	1.5	(1,0,1)
19.52	4.5475	1.7	(0,1,1)
21.27	4.1768	1.6	(1,0,2)
22.24	3.9970	1.9	(1,0,-3)
24.35	3.6550	100.0	(0,1,-4)
25.37	3.5106	1.4	(1,0,-4)
29.22	3.0561	1.1	(1,-1,5)
31.36	2.8522	46.9	(1,-1,-5)
32.81	2.7296	41.8	(1,-2,-1)
33.18	2.6997	1.2	(2,-1,-2)
33.21	2.6977	1.9	(1,-2,3)
33.32	2.6890	44.3	(2,-1,2)
36.83	2.4403	30.6	(1,1,3)
36.84	2.4399	4.3	(0,2,0)
37.29	2.4115	54.4	(2,0,-2)
38.89	2.3160	3.8	(2,-2,-2)
38.90	2.3150	3.6	(0,0,8)
40.11	2.2483	23.9	(1,0,7)

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Energy Properties

Formation Energy/atom

-1.09838

eV/atom

Energy/atom

-6.41286

eV/atom

Energy above Hull

1.4792

eV/atom

Uncorrected Energy

-5.4549

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

3.3287

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.2704

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039340

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

1.1643

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6796

J/mol·K

Ω Parameter

87.2320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0130

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.080

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7234

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabutmy aaabwzgs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-821676

Reference Citation

The crystal structure and related material properties of Sr7SmFe4(MoO6)4 were obtained from the Materials Project database (MP-ID: mp-821676, 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_Sr7SmFe4(MoO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63251600
_cell_length_b   5.67798981
_cell_length_c   18.74907483
_cell_angle_alpha   97.57095731
_cell_angle_beta   90.43684575
_cell_angle_gamma   119.53526382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7SmFe4(MoO6)4
_chemical_formula_sum   'Sr7 Sm1 Fe4 Mo4 O24'
_cell_volume   515.31968673
_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  0.31725500  0.25521000  0.80874200  1.0
  Sr  Sr1  1  0.05996400  0.25019200  0.56355400  1.0
  Sr  Sr2  1  0.83157600  0.26160800  0.30383100  1.0
  Sr  Sr3  1  0.54459300  0.23376100  0.07499100  1.0
  Sr  Sr4  1  0.18220100  0.75190500  0.68665400  1.0
  Sr  Sr5  1  0.43613700  0.74507400  0.93629700  1.0
  Sr  Sr6  1  0.94147500  0.75072000  0.43872000  1.0
  Sm  Sm7  1  0.67101800  0.75196900  0.18673500  1.0
  Fe  Fe8  1  0.75170000  0.99807800  0.75080300  1.0
  Fe  Fe9  1  0.49875400  0.00380900  0.50019300  1.0
  Fe  Fe10  1  0.25334600  0.99986700  0.24924300  1.0
  Fe  Fe11  1  0.11915200  0.48818000  0.12936000  1.0
  Mo  Mo12  1  0.99543000  0.99213300  0.00265900  1.0
  Mo  Mo13  1  0.87486700  0.50032500  0.87338100  1.0
  Mo  Mo14  1  0.62290500  0.50334500  0.62418100  1.0
  Mo  Mo15  1  0.37790100  0.50220200  0.37480500  1.0
  O  O16  1  0.92476200  0.73817300  0.94027200  1.0
  O  O17  1  0.68445800  0.75822600  0.68462100  1.0
  O  O18  1  0.43563000  0.74763200  0.43513600  1.0
  O  O19  1  0.25310400  0.73954900  0.18841800  1.0
  O  O20  1  0.32098100  0.70925400  0.82350900  1.0
  O  O21  1  0.07608700  0.71285400  0.56965800  1.0
  O  O22  1  0.80015700  0.68278100  0.32968400  1.0
  O  O23  1  0.58247700  0.69535200  0.07775700  1.0
  O  O24  1  0.85967800  0.18899400  0.95237600  1.0
  O  O25  1  0.62098200  0.22576200  0.69208900  1.0
  O  O26  1  0.35505200  0.21020600  0.44749400  1.0
  O  O27  1  0.07065200  0.15044900  0.19536500  1.0
  O  O28  1  0.80365300  0.25149700  0.81201600  1.0
  O  O29  1  0.56376000  0.25390600  0.55976500  1.0
  O  O30  1  0.30604900  0.26635900  0.31506100  1.0
  O  O31  1  0.03854000  0.23525500  0.06576800  1.0
  O  O32  1  0.89849600  0.80620500  0.79821500  1.0
  O  O33  1  0.63639100  0.78553300  0.55049300  1.0
  O  O34  1  0.40102500  0.79023000  0.30363900  1.0
  O  O35  1  0.15270400  0.81068900  0.04804400  1.0
  O  O36  1  0.42166800  0.29318700  0.92495900  1.0
  O  O37  1  0.17785600  0.30219200  0.67513900  1.0
  O  O38  1  0.93729500  0.29797200  0.42607600  1.0
  O  O39  1  0.70026900  0.35936500  0.18029800  1.0

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