Pm4Hf(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-3292202 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pm4Hf(FeO4)3

MP-ID

mp-3292202

Elements

Sites

Density

7.5723

g/cm³

Volume

245.17

Å³

Cell a

5.4626

Cell b

5.7080

Cell c

7.8637

α Angle

90.66

β Angle

89.70

γ Angle

89.88

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
11.25	7.8631	6.1	(0,0,1)
15.53	5.7076	8.6	(0,1,0)
16.23	5.4625	9.1	(1,0,0)
19.11	4.6445	8.6	(0,1,-1)
19.32	4.5939	4.3	(0,1,1)
19.74	4.4973	1.2	(1,0,1)
19.84	4.4752	13.1	(1,0,-1)
22.51	3.9506	7.0	(1,1,0)
22.55	3.9421	6.0	(1,-1,0)
22.62	3.9315	10.9	(0,0,2)
25.15	3.5407	1.2	(1,-1,1)
25.27	3.5242	34.7	(1,1,1)
25.39	3.5076	36.7	(1,-1,-1)
27.40	3.2553	3.0	(0,1,-2)
27.70	3.2205	3.0	(0,1,2)
27.89	3.1990	2.6	(1,0,2)
28.03	3.1831	2.4	(1,0,-2)
31.35	2.8538	72.5	(0,2,0)
31.96	2.8003	98.0	(1,-1,2)
32.05	2.7926	100.0	(1,1,-2)
32.19	2.7810	82.1	(1,1,2)
32.35	2.7675	78.6	(1,-1,-2)
32.79	2.7313	88.5	(2,0,0)
33.28	2.6925	23.9	(0,2,-1)

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Energy Properties

Formation Energy/atom

-3.04494

eV/atom

Energy/atom

-16.95616

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9562

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.4396

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057100

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

7.9246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.851%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0140

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfide

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292202

Reference Citation

The crystal structure and related material properties of Pm4Hf(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-3292202, 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_Pm4Hf(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46258520
_cell_length_b   5.70797113
_cell_length_c   7.86368711
_cell_angle_alpha   90.65947902
_cell_angle_beta   89.70009241
_cell_angle_gamma   89.87955655
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pm4Hf(FeO4)3
_chemical_formula_sum   'Pm4 Hf1 Fe3 O12'
_cell_volume   245.17178124
_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
  Pm  Pm0  1  0.98154400  0.06866434  0.26277620  1.0
  Pm  Pm1  1  0.51372034  0.55778237  0.26339761  1.0
  Pm  Pm2  1  0.48628066  0.44221763  0.73660239  1.0
  Pm  Pm3  1  0.01845500  0.93133566  0.73722380  1.0
  Hf  Hf4  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.49999900  0.00000000  1.0
  Fe  Fe6  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.00000000  0.49999900  0.50000000  1.0
  O  O8  1  0.69741014  0.29726930  0.06150378  1.0
  O  O9  1  0.80144398  0.79919111  0.05916937  1.0
  O  O10  1  0.10371021  0.46633875  0.24650490  1.0
  O  O11  1  0.39441634  0.96617613  0.24965406  1.0
  O  O12  1  0.69471818  0.30136304  0.45142002  1.0
  O  O13  1  0.80436774  0.80168138  0.45170559  1.0
  O  O14  1  0.19563326  0.19831862  0.54829541  1.0
  O  O15  1  0.30528282  0.69863696  0.54858098  1.0
  O  O16  1  0.60558466  0.03382387  0.75034594  1.0
  O  O17  1  0.89629079  0.53366125  0.75349510  1.0
  O  O18  1  0.19855702  0.20080889  0.94083163  1.0
  O  O19  1  0.30259086  0.70273070  0.93849722  1.0

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