HfMgAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-983123 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

HfMgAu2

MP-ID

mp-983123

Elements

Sites

Density

13.5317

g/cm³

Volume

73.23

Å³

Cell a

4.6960

Cell b

4.6960

Cell c

4.6960

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 13)

2θ	d (Å)	I	hkl
23.20	3.8343	15.0	(1,1,1)
26.85	3.3206	13.2	(1,1,0)
38.33	2.3480	100.0	(2,1,1)
45.29	2.0024	7.9	(2,2,1)
47.42	1.9171	4.0	(2,2,2)
55.33	1.6603	17.4	(2,2,0)
60.79	1.5236	3.3	(3,2,2)
62.55	1.4850	5.3	(3,2,1)
69.32	1.3556	35.8	(3,3,2)
74.20	1.2781	2.5	(3,3,3)
82.09	1.1740	11.5	(4,2,2)
86.75	1.1226	2.6	(4,3,2)
88.29	1.1069	2.9	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.56957

eV/atom

Energy/atom

-5.10342

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2330

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

121.119

GPa

G_VRH

33.178

GPa

Young's Modulus E

91.206

GPa

Poisson Ratio ν

0.374

Pugh Ratio K/G

3.651

Vickers Hardness Est.

0.410

GPa

Ductility

Brittle

Anisotropy

2.550

Lame λ

99.000

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.112%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6175

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.212

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.5500

Homogeneous Poisson ν

0.3740

Debye Temperature

199.5

Sound Velocity

1,766.4

m/s

Homogeneity

0.3740

Related Tasks

Related computation task IDs (2)

aaacdzat aaaeheqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983123

Reference Citation

The crystal structure and related material properties of HfMgAu2 were obtained from the Materials Project database (MP-ID: mp-983123, 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_HfMgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69601207
_cell_length_b   4.69601207
_cell_length_c   4.69601207
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgAu2
_chemical_formula_sum   'Hf1 Mg1 Au2'
_cell_volume   73.22723165
_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  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg1  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au3  1  0.50000000  0.50000000  0.50000000  1.0

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