HfMg14CrO16

High-Entropy Materials HEA

MP-ID: mp-1033901 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

HfMg14CrO16

MP-ID

mp-1033901

Elements

Sites

Density

4.1944

g/cm³

Volume

327.30

Å³

Cell a

8.7217

Cell b

8.7382

Cell c

4.2947

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
10.12	8.7382	47.9	(0,1,0)
10.14	8.7217	100.0	(1,0,0)
14.35	6.1730	51.1	(1,1,0)
20.33	4.3691	26.6	(0,2,0)
20.36	4.3608	26.4	(2,0,0)
20.68	4.2947	24.9	(0,0,1)
22.76	3.9064	38.3	(1,2,0)
22.79	3.9019	19.0	(2,1,0)
23.08	3.8543	18.7	(0,1,1)
23.08	3.8529	35.4	(1,0,1)
25.26	3.5254	33.7	(1,1,1)
28.93	3.0865	22.5	(2,2,0)
29.16	3.0628	21.7	(0,2,1)
29.19	3.0599	21.8	(2,0,1)
30.70	2.9127	5.6	(0,3,0)
30.75	2.9072	13.9	(3,0,0)
30.95	2.8898	38.6	(1,2,1)
30.96	2.8880	21.0	(2,1,1)
32.41	2.7627	8.2	(1,3,0)
32.46	2.7586	6.8	(3,1,0)
35.83	2.5064	83.1	(2,2,1)
37.12	2.4221	4.3	(2,3,0)
37.15	2.4204	13.1	(3,2,0)
37.30	2.4106	4.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-2.85227

eV/atom

Energy/atom

-6.65240

eV/atom

Energy above Hull

0.1831

eV/atom

Uncorrected Energy

-6.2464

eV/atom

Volume/atom

10.23

Å³

c/a Ratio

0.4924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8412

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014790

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

3.6803

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0561

smaller = more stable mixing

VEC

3.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.207

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgvll aaacgvpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1033901

Reference Citation

The crystal structure and related material properties of HfMg14CrO16 were obtained from the Materials Project database (MP-ID: mp-1033901, 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_HfMg14CrO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72165392
_cell_length_b   8.73820368
_cell_length_c   4.29465641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14CrO16
_chemical_formula_sum   'Hf1 Mg14 Cr1 O16'
_cell_volume   327.30258655
_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  0.23649086  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76350914  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24813760  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75186240  0.50000000  1.0
  Mg  Mg7  1  0.25291777  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.25804009  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.74708223  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.74195991  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25741240  0.24238047  0.00000000  1.0
  Mg  Mg12  1  0.25741240  0.75761953  0.00000000  1.0
  Mg  Mg13  1  0.74258760  0.24238047  0.00000000  1.0
  Mg  Mg14  1  0.74258760  0.75761953  0.00000000  1.0
  Cr  Cr15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26903653  0.00000000  0.00000000  1.0
  O  O17  1  0.25430452  0.50000000  0.00000000  1.0
  O  O18  1  0.73096347  0.00000000  0.00000000  1.0
  O  O19  1  0.74569548  0.50000000  0.00000000  1.0
  O  O20  1  0.24857337  0.25049890  0.50000000  1.0
  O  O21  1  0.24857337  0.74950110  0.50000000  1.0
  O  O22  1  0.75142663  0.25049890  0.50000000  1.0
  O  O23  1  0.75142663  0.74950110  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  0.26578353  0.00000000  1.0
  O  O29  1  0.00000000  0.73421647  0.00000000  1.0
  O  O30  1  0.50000000  0.25471551  0.00000000  1.0
  O  O31  1  0.50000000  0.74528449  0.00000000  1.0

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