Pr4MgV3O12

High-Entropy Materials HEA

MP-ID: mp-3292221 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pr4MgV3O12

MP-ID

mp-3292221

Elements

Sites

Density

6.5169

g/cm³

Volume

237.67

Å³

Cell a

5.4773

Cell b

5.5680

Cell c

7.7931

α Angle

90.24

β Angle

89.92

γ Angle

89.90

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
16.18	5.4773	1.1	(1,0,0)
19.63	4.5213	1.0	(0,1,1)
19.80	4.4842	3.3	(1,0,1)
22.75	3.9080	53.1	(1,1,0)
22.79	3.9014	52.0	(1,-1,0)
22.82	3.8965	60.9	(0,0,2)
25.48	3.4961	4.9	(1,1,-1)
25.49	3.4943	6.0	(1,-1,1)
25.52	3.4906	15.1	(1,1,1)
25.57	3.4831	17.0	(1,-1,-1)
32.15	2.7840	84.7	(0,2,0)
32.41	2.7625	99.6	(1,-1,2)
32.41	2.7620	100.0	(1,1,-2)
32.48	2.7566	95.5	(1,1,2)
32.54	2.7515	93.7	(1,-1,-2)
32.70	2.7387	96.7	(2,0,0)
34.15	2.6253	15.7	(0,2,-1)
34.25	2.6182	13.0	(0,2,1)
38.33	2.3484	1.8	(1,0,3)
38.38	2.3455	2.9	(2,1,-1)
38.39	2.3447	1.3	(2,1,1)
38.40	2.3444	1.8	(2,-1,1)
38.47	2.3402	3.3	(2,-1,-1)
39.71	2.2698	29.9	(0,2,-2)

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Energy Properties

Formation Energy/atom

-3.27259

eV/atom

Energy/atom

-15.05881

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0588

eV/atom

Volume/atom

11.88

Å³

c/a Ratio

1.4228

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021040

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

28.7857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.938%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0392

smaller = more stable mixing

VEC

3.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.199

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292221

Reference Citation

The crystal structure and related material properties of Pr4MgV3O12 were obtained from the Materials Project database (MP-ID: mp-3292221, 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_Pr4MgV3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47731944
_cell_length_b   5.56802573
_cell_length_c   7.79311940
_cell_angle_alpha   90.24417999
_cell_angle_beta   89.91767723
_cell_angle_gamma   89.90430619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr4MgV3O12
_chemical_formula_sum   'Pr4 Mg1 V3 O12'
_cell_volume   237.67069240
_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  0.01117099  0.95363555  0.74624287  1.0
  Pr  Pr1  1  0.50825539  0.54266981  0.25359695  1.0
  Pr  Pr2  1  0.49174461  0.45733019  0.74640305  1.0
  Pr  Pr3  1  0.98882901  0.04636445  0.25375713  1.0
  Mg  Mg4  1  0.00000000  0.50000000  0.50000000  1.0
  V  V5  1  0.50000000  0.00000000  0.50000000  1.0
  V  V6  1  0.50000000  0.00000000  0.00000000  1.0
  V  V7  1  0.00000000  0.50000000  0.00000000  1.0
  O  O8  1  0.70260789  0.28627887  0.45846078  1.0
  O  O9  1  0.21593211  0.20195851  0.54013180  1.0
  O  O10  1  0.79178599  0.78333371  0.04327232  1.0
  O  O11  1  0.29167666  0.71747969  0.95738956  1.0
  O  O12  1  0.29739211  0.71372113  0.54153922  1.0
  O  O13  1  0.78406789  0.79804149  0.45986820  1.0
  O  O14  1  0.20821401  0.21666629  0.95672768  1.0
  O  O15  1  0.70832334  0.28252031  0.04261044  1.0
  O  O16  1  0.07995814  0.47951112  0.24359136  1.0
  O  O17  1  0.57808745  0.01715963  0.75439857  1.0
  O  O18  1  0.42191255  0.98284037  0.24560143  1.0
  O  O19  1  0.92004186  0.52048888  0.75640864  1.0

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