Sr7PrFe4(MoO6)4

High-Entropy Materials HEA

MP-ID: mp-821906 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Sr7PrFe4(MoO6)4

MP-ID

mp-821906

Elements

Sites

Density

5.6262

g/cm³

Volume

515.14

Å³

Cell a

5.6187

Cell b

5.6819

Cell c

18.7949

α Angle

97.92

β Angle

89.96

γ Angle

119.60

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
4.76	18.5584	2.8	(0,0,1)
18.19	4.8781	1.2	(0,1,0)
18.22	4.8703	2.1	(1,0,0)
18.47	4.8040	1.4	(1,0,-1)
19.22	4.6190	1.4	(1,-1,-1)
19.53	4.5445	1.4	(0,1,1)
21.28	4.1760	1.2	(1,-1,-2)
22.32	3.9824	1.2	(1,-1,3)
24.29	3.6636	100.0	(0,1,-4)
25.45	3.5004	1.0	(1,-1,4)
31.43	2.8466	46.6	(1,0,5)
32.82	2.7289	41.9	(1,1,1)
33.11	2.7055	1.3	(1,1,-3)
33.32	2.6894	1.2	(2,-1,2)
33.33	2.6882	44.3	(2,-1,-2)
36.85	2.4391	4.6	(0,2,0)
36.86	2.4383	30.6	(1,-2,-3)
37.33	2.4091	1.0	(1,0,-7)
37.45	2.4015	55.3	(2,-2,2)
38.82	2.3198	3.8	(0,0,8)
38.97	2.3114	4.0	(2,0,2)
40.00	2.2541	24.1	(1,-1,-7)
45.57	1.9906	30.3	(2,0,-6)
46.44	1.9554	17.0	(1,-1,9)

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Energy Properties

Formation Energy/atom

-1.15265

eV/atom

Energy/atom

-6.46906

eV/atom

Energy above Hull

1.4168

eV/atom

Uncorrected Energy

-5.5111

eV/atom

Volume/atom

12.88

Å³

c/a Ratio

3.3451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.2310

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035390

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

86.8176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.570%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0145

smaller = more stable mixing

VEC

4.225

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)

aaabutvu aaabwzmt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-821906

Reference Citation

The crystal structure and related material properties of Sr7PrFe4(MoO6)4 were obtained from the Materials Project database (MP-ID: mp-821906, 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_Sr7PrFe4(MoO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61864700
_cell_length_b   5.68186256
_cell_length_c   18.79492136
_cell_angle_alpha   97.92251447
_cell_angle_beta   89.96095822
_cell_angle_gamma   119.60197390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr7PrFe4(MoO6)4
_chemical_formula_sum   'Sr7 Pr1 Fe4 Mo4 O24'
_cell_volume   515.13620255
_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  0.06352400  0.74474800  0.19163300  1.0
  Sr  Sr1  1  0.81380800  0.74912300  0.43679600  1.0
  Sr  Sr2  1  0.56593300  0.75129900  0.69103500  1.0
  Sr  Sr3  1  0.30932300  0.75698800  0.92993300  1.0
  Sr  Sr4  1  0.43234900  0.25027400  0.31185900  1.0
  Sr  Sr5  1  0.69361800  0.24859300  0.06650100  1.0
  Sr  Sr6  1  0.18757700  0.25022000  0.56135500  1.0
  Pr  Pr7  1  0.93985100  0.25471300  0.80969300  1.0
  Fe  Fe8  1  0.75478900  0.00110500  0.25054300  1.0
  Fe  Fe9  1  0.49621900  0.99950500  0.50045500  1.0
  Fe  Fe10  1  0.24979900  0.99568900  0.75215300  1.0
  Fe  Fe11  1  0.62565500  0.50775700  0.87072900  1.0
  Mo  Mo12  1  0.00238600  0.00707500  0.99633000  1.0
  Mo  Mo13  1  0.37646300  0.50113600  0.12555000  1.0
  Mo  Mo14  1  0.12399000  0.49746100  0.37623100  1.0
  Mo  Mo15  1  0.87545300  0.49937100  0.62512000  1.0
  O  O16  1  0.18665200  0.26152300  0.05879200  1.0
  O  O17  1  0.92763500  0.24609800  0.31390100  1.0
  O  O18  1  0.69320100  0.24494100  0.56398200  1.0
  O  O19  1  0.44533100  0.24964100  0.81231900  1.0
  O  O20  1  0.60740400  0.28518200  0.17721400  1.0
  O  O21  1  0.36592100  0.28846600  0.42849700  1.0
  O  O22  1  0.10927600  0.30106000  0.67654200  1.0
  O  O23  1  0.87207700  0.29614500  0.91934700  1.0
  O  O24  1  0.67180900  0.80913800  0.04693500  1.0
  O  O25  1  0.39781800  0.77365100  0.30673000  1.0
  O  O26  1  0.15761600  0.78874100  0.55246100  1.0
  O  O27  1  0.90635200  0.82549400  0.80161400  1.0
  O  O28  1  0.55676400  0.74950500  0.18726400  1.0
  O  O29  1  0.32071400  0.74646400  0.43958600  1.0
  O  O30  1  0.05338100  0.74006100  0.69074800  1.0
  O  O31  1  0.81303000  0.75898700  0.93422000  1.0
  O  O32  1  0.08835900  0.19796800  0.20019600  1.0
  O  O33  1  0.85369800  0.21548900  0.44767600  1.0
  O  O34  1  0.60392600  0.20645100  0.70233600  1.0
  O  O35  1  0.33980600  0.20281800  0.94963100  1.0
  O  O36  1  0.13387300  0.71299000  0.07232500  1.0
  O  O37  1  0.88266000  0.70402200  0.32397000  1.0
  O  O38  1  0.64779100  0.70192000  0.57533900  1.0
  O  O39  1  0.35417000  0.67818700  0.82245800  1.0

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