HfMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027867 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Zr

MP-ID

mp-1027867

Elements

Sites

Density

2.7992

g/cm³

Volume

361.86

Å³

Cell a

6.4465

Cell b

6.4465

Cell c

10.0545

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.79	10.0545	9.3	(0,0,0,1)
15.87	5.5829	61.5	(1,0,-1,0)
17.64	5.0272	15.8	(0,0,0,2)
18.18	4.8809	11.9	(1,0,-1,1)
23.82	3.7358	45.9	(1,0,-1,2)
27.68	3.2233	16.2	(2,-1,-1,0)
29.09	3.0694	4.0	(2,-1,-1,1)
31.12	2.8735	3.4	(1,0,-1,3)
32.06	2.7914	31.8	(2,0,-2,0)
33.01	2.7134	20.5	(2,-1,-1,2)
33.31	2.6897	2.9	(2,0,-2,1)
35.72	2.5136	23.3	(0,0,0,4)
36.83	2.4405	100.0	(2,0,-2,2)
38.76	2.3232	2.0	(2,-1,-1,3)
39.31	2.2920	13.1	(1,0,-1,4)
42.13	2.1449	1.6	(2,0,-2,3)
42.86	2.1101	6.4	(3,-1,-2,0)
42.86	2.1101	3.2	(1,2,-3,0)
43.84	2.0651	2.8	(3,-1,-2,1)
45.78	1.9822	8.3	(2,-1,-1,4)
46.68	1.9457	16.4	(3,-1,-2,2)
48.09	1.8919	1.1	(1,0,-1,5)
48.75	1.8679	19.4	(2,0,-2,4)
48.95	1.8610	2.3	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

0.11480

eV/atom

Energy/atom

-2.46841

eV/atom

Energy above Hull

0.1148

eV/atom

Uncorrected Energy

-2.4684

eV/atom

Volume/atom

22.62

Å³

c/a Ratio

1.5597

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0513

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.1727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0056

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027867

Reference Citation

The crystal structure and related material properties of HfMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027867, 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_HfMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44652968
_cell_length_b   6.44652914
_cell_length_c   10.05447331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Zr
_chemical_formula_sum   'Hf1 Mg14 Zr1'
_cell_volume   361.86108592
_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  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16929264  0.83464582  0.12500000  1.0
  Mg  Mg2  1  0.16873319  0.83436610  0.62500000  1.0
  Mg  Mg3  1  0.66535418  0.33070736  0.12500000  1.0
  Mg  Mg4  1  0.66563390  0.33126681  0.62500000  1.0
  Mg  Mg5  1  0.66535418  0.83464582  0.12500000  1.0
  Mg  Mg6  1  0.66563390  0.83436610  0.62500000  1.0
  Mg  Mg7  1  0.33115002  0.16884998  0.37522766  1.0
  Mg  Mg8  1  0.33115002  0.16884998  0.87477234  1.0
  Mg  Mg9  1  0.33115002  0.66230104  0.37522766  1.0
  Mg  Mg10  1  0.33115002  0.66230104  0.87477234  1.0
  Mg  Mg11  1  0.83769896  0.16884998  0.37522766  1.0
  Mg  Mg12  1  0.83769896  0.16884998  0.87477234  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37475635  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87524365  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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