Pr4V(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-3296405 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pr4V(FeO4)3

MP-ID

mp-3296405

Elements

Sites

Density

6.7273

g/cm³

Volume

240.44

Å³

Cell a

5.4798

Cell b

5.6086

Cell c

7.8234

α Angle

90.08

β Angle

90.03

γ Angle

90.17

Space Group

P-1

Point Group

-1

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
19.78	4.4873	1.6	(1,0,1)
22.65	3.9253	31.7	(1,-1,0)
22.72	3.9138	31.4	(1,1,0)
22.73	3.9117	39.5	(0,0,2)
25.38	3.5094	11.4	(1,-1,1)
25.39	3.5075	11.0	(1,-1,-1)
25.43	3.5021	11.1	(1,1,-1)
25.46	3.4984	10.8	(1,1,1)
31.91	2.8043	84.6	(0,2,0)
32.30	2.7717	99.9	(1,-1,2)
32.32	2.7698	98.6	(1,-1,-2)
32.34	2.7686	100.0	(1,1,-2)
32.38	2.7649	97.8	(1,1,2)
32.68	2.7399	98.6	(2,0,0)
33.94	2.6410	14.1	(0,2,-1)
33.98	2.6386	17.4	(0,2,1)
38.23	2.3543	1.1	(1,0,3)
38.28	2.3510	2.0	(2,-1,1)
38.29	2.3507	2.8	(2,-1,-1)
38.36	2.3465	2.6	(2,1,-1)
38.38	2.3451	2.0	(2,1,1)
39.51	2.2807	18.2	(0,2,-2)
39.57	2.2776	17.4	(0,2,2)
40.17	2.2446	23.7	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.80880

eV/atom

Energy/atom

-15.13960

eV/atom

Energy above Hull

0.0369

eV/atom

Uncorrected Energy

-15.1396

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

1.4277

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.6829

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048590

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

27.5704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9947

smaller = more stable mixing

VEC

4.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.210

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296405

Reference Citation

The crystal structure and related material properties of Pr4V(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-3296405, 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_Pr4V(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47980268
_cell_length_b   5.60862454
_cell_length_c   7.82338716
_cell_angle_alpha   90.08281533
_cell_angle_beta   90.02585116
_cell_angle_gamma   90.16872870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4V(FeO4)3
_chemical_formula_sum   'Pr4 V1 Fe3 O12'
_cell_volume   240.44388145
_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
  Pr  Pr0  1  0.01101730  0.44974786  0.24855722  1.0
  Pr  Pr1  1  0.98898270  0.55025214  0.75144278  1.0
  Pr  Pr2  1  0.51120773  0.04953318  0.75186695  1.0
  Pr  Pr3  1  0.48879227  0.95046682  0.24813305  1.0
  V  V4  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.29514429  0.20578202  0.04447875  1.0
  O  O9  1  0.70485571  0.79421798  0.95552125  1.0
  O  O10  1  0.79505336  0.29450620  0.95557758  1.0
  O  O11  1  0.70355710  0.78327819  0.54388479  1.0
  O  O12  1  0.20494664  0.70549380  0.04442242  1.0
  O  O13  1  0.29644290  0.21672181  0.45611521  1.0
  O  O14  1  0.21321691  0.70783225  0.45680774  1.0
  O  O15  1  0.78678309  0.29216775  0.54319226  1.0
  O  O16  1  0.58159998  0.51926087  0.25292347  1.0
  O  O17  1  0.41840002  0.48073913  0.74707653  1.0
  O  O18  1  0.08349891  0.98017602  0.74935003  1.0
  O  O19  1  0.91650109  0.01982398  0.25064997  1.0

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