HfMg6CrO8

High-Entropy Materials HEA

MP-ID: mp-1033387 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfMg6CrO8

MP-ID

mp-1033387

Elements

Sites

Density

4.8424

g/cm³

Volume

172.94

Å³

Cell a

9.0918

Cell b

4.3614

Cell c

4.3614

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
9.73	9.0918	74.6	(1,0,0)
19.53	4.5459	43.3	(2,0,0)
20.36	4.3614	75.6	(0,1,0)
22.61	3.9323	58.4	(1,1,0)
28.36	3.1472	68.7	(2,1,0)
28.95	3.0840	32.1	(0,1,1)
29.47	3.0306	9.4	(3,0,0)
30.61	2.9205	32.0	(1,1,1)
35.16	2.5521	75.9	(2,1,1)
36.09	2.4887	13.0	(3,1,0)
39.65	2.2729	54.2	(4,0,0)
41.41	2.1807	100.0	(0,2,0)
41.79	2.1616	5.1	(3,1,1)
42.64	2.1205	9.7	(1,2,0)
44.97	2.0156	18.3	(4,1,0)
46.17	1.9662	18.5	(2,2,0)
46.56	1.9505	17.4	(0,2,1)
47.69	1.9071	17.2	(1,2,1)
49.84	1.8297	14.8	(4,1,1)
50.95	1.7924	26.9	(2,2,1)
51.64	1.7701	8.6	(3,2,0)
54.69	1.6783	7.3	(5,1,0)
56.07	1.6401	8.3	(3,2,1)
58.67	1.5736	61.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.68018

eV/atom

Energy/atom

-6.99122

eV/atom

Energy above Hull

0.3523

eV/atom

Uncorrected Energy

-6.5228

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

0.4797

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027220

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

2.6320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0470

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.233

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgurr aaacguwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033387

Reference Citation

The crystal structure and related material properties of HfMg6CrO8 were obtained from the Materials Project database (MP-ID: mp-1033387, 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_HfMg6CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09175441
_cell_length_b   4.36136127
_cell_length_c   4.36136127
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6CrO8
_chemical_formula_sum   'Hf1 Mg6 Cr1 O8'
_cell_volume   172.93855310
_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  0.23408421  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.76591579  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.23408421  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.76591579  0.50000000  0.00000000  1.0
  Cr  Cr7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.27159231  0.00000000  0.00000000  1.0
  O  O9  1  0.72840769  0.00000000  0.00000000  1.0
  O  O10  1  0.24726463  0.50000000  0.50000000  1.0
  O  O11  1  0.75273537  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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