HfMg14FeO16

High-Entropy Materials HEA

MP-ID: mp-1035541 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfMg14FeO16

MP-ID

mp-1035541

Elements

Sites

Density

4.2789

g/cm³

Volume

322.33

Å³

Cell a

8.6477

Cell b

8.6897

Cell c

4.2894

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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
10.18	8.6897	37.0	(0,1,0)
10.23	8.6477	100.0	(1,0,0)
14.45	6.1296	40.0	(1,1,0)
20.44	4.3449	25.3	(0,2,0)
20.54	4.3238	24.6	(2,0,0)
20.71	4.2894	23.9	(0,0,1)
22.91	3.8824	36.2	(1,2,0)
22.97	3.8711	15.6	(2,1,0)
23.12	3.8464	15.4	(0,1,1)
23.15	3.8427	34.8	(1,0,1)
25.34	3.5144	28.3	(1,1,1)
29.14	3.0648	21.2	(2,2,0)
29.26	3.0525	20.6	(0,2,1)
29.33	3.0452	20.6	(2,0,1)
30.87	2.8966	5.3	(0,3,0)
31.02	2.8826	11.6	(3,0,0)
31.07	2.8784	35.6	(1,2,1)
31.12	2.8738	17.9	(2,1,1)
32.60	2.7466	6.8	(1,3,0)
32.73	2.7360	6.0	(3,1,0)
36.02	2.4937	76.8	(2,2,1)
37.37	2.4065	3.6	(2,3,0)
37.44	2.4020	12.6	(3,2,0)
37.46	2.4005	3.6	(0,3,1)

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Energy Properties

Formation Energy/atom

-2.84000

eV/atom

Energy/atom

-6.60316

eV/atom

Energy above Hull

0.1954

eV/atom

Uncorrected Energy

-6.1892

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

0.4960

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0483

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009460

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

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

9.5336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0528

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxwn aaacgybk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035541

Reference Citation

The crystal structure and related material properties of HfMg14FeO16 were obtained from the Materials Project database (MP-ID: mp-1035541, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_HfMg14FeO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64765254
_cell_length_b   8.68969140
_cell_length_c   4.28943170
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14FeO16
_chemical_formula_sum   'Hf1 Mg14 Fe1 O16'
_cell_volume   322.33119773
_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  0.00000000  0.50000000  -0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  -0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.23357630  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76642370  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24773914  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75226086  0.50000000  1.0
  Mg  Mg7  1  0.25046485  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.25768928  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.74953515  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.74231072  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25389056  0.24058497  -0.00000000  1.0
  Mg  Mg12  1  0.25389056  0.75941503  -0.00000000  1.0
  Mg  Mg13  1  0.74610944  0.24058497  0.00000000  1.0
  Mg  Mg14  1  0.74610944  0.75941503  0.00000000  1.0
  Fe  Fe15  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O16  1  0.26458079  0.00000000  0.00000000  1.0
  O  O17  1  0.25483588  0.50000000  0.00000000  1.0
  O  O18  1  0.73541921  0.00000000  -0.00000000  1.0
  O  O19  1  0.74516412  0.50000000  -0.00000000  1.0
  O  O20  1  0.24856973  0.25033586  0.50000000  1.0
  O  O21  1  0.24856973  0.74966414  0.50000000  1.0
  O  O22  1  0.75143027  0.25033586  0.50000000  1.0
  O  O23  1  0.75143027  0.74966414  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.26435576  0.00000000  1.0
  O  O29  1  0.00000000  0.73564424  -0.00000000  1.0
  O  O30  1  0.50000000  0.25307488  -0.00000000  1.0
  O  O31  1  0.50000000  0.74692512  -0.00000000  1.0

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