HfMg6FeO8

High-Entropy Materials HEA

MP-ID: mp-1032124 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfMg6FeO8

MP-ID

mp-1032124

Elements

Sites

Density

5.0292

g/cm³

Volume

167.79

Å³

Cell a

8.9093

Cell b

4.3397

Cell c

4.3397

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.93	8.9093	61.2	(1,0,0)
19.93	4.4547	43.7	(2,0,0)
20.47	4.3397	78.5	(0,1,0)
22.79	3.9014	51.5	(1,1,0)
28.72	3.1085	69.6	(2,1,0)
29.10	3.0686	33.3	(0,1,1)
30.09	2.9698	9.2	(3,0,0)
30.82	2.9013	30.0	(1,1,1)
35.52	2.5271	75.8	(2,1,1)
36.67	2.4508	11.9	(3,1,0)
40.50	2.2273	51.0	(4,0,0)
41.62	2.1698	100.0	(0,2,0)
42.35	2.1340	3.5	(3,1,1)
42.90	2.1082	8.2	(1,2,0)
45.79	1.9816	18.7	(4,1,0)
46.56	1.9507	19.3	(2,2,0)
46.81	1.9408	18.2	(0,2,1)
47.98	1.8963	15.1	(1,2,1)
50.64	1.8025	15.9	(4,1,1)
51.35	1.7792	27.8	(2,2,1)
52.21	1.7520	8.5	(3,2,0)
55.77	1.6483	6.0	(5,1,0)
56.66	1.6246	7.6	(3,2,1)
59.47	1.5542	59.3	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.64775

eV/atom

Energy/atom

-6.88486

eV/atom

Energy above Hull

0.3847

eV/atom

Uncorrected Energy

-6.4004

eV/atom

Volume/atom

10.49

Å³

c/a Ratio

0.4871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9485

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

5.5827

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.952%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0403

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.016

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgsvc aaacgszf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032124

Reference Citation

The crystal structure and related material properties of HfMg6FeO8 were obtained from the Materials Project database (MP-ID: mp-1032124, 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_HfMg6FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90929804
_cell_length_b   4.33965889
_cell_length_c   4.33965889
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6FeO8
_chemical_formula_sum   'Hf1 Mg6 Fe1 O8'
_cell_volume   167.78559624
_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
  Hf  Hf0  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.23005673  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.76994327  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.23005673  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.76994327  0.50000000  0.00000000  1.0
  Fe  Fe7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26837219  0.00000000  0.00000000  1.0
  O  O9  1  0.73162781  0.00000000  0.00000000  1.0
  O  O10  1  0.24926213  0.50000000  0.50000000  1.0
  O  O11  1  0.75073787  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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