HfMg6Ti

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021303 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfMg6Ti

MP-ID

mp-1021303

Elements

Sites

Density

3.5384

g/cm³

Volume

349.33

Å³

Cell a

5.0717

Cell b

6.2261

Cell c

11.0628

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

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
16.02	5.5314	56.2	(0,0,2)
16.34	5.4258	52.4	(0,1,1)
17.49	5.0717	43.3	(1,0,0)
23.80	3.7382	39.6	(1,0,2)
24.02	3.7051	45.5	(1,1,1)
28.12	3.1728	15.2	(0,1,3)
28.68	3.1131	13.3	(0,2,0)
32.37	2.7657	19.0	(0,0,4)
33.02	2.7129	36.2	(0,2,2)
33.31	2.6898	20.0	(1,1,3)
33.78	2.6531	17.3	(1,2,0)
35.40	2.5359	37.0	(2,0,0)
37.02	2.4281	52.3	(1,0,4)
37.60	2.3922	100.0	(1,2,2)
39.08	2.3052	12.3	(2,0,2)
39.21	2.2973	12.8	(2,1,1)
43.40	2.0848	5.2	(0,1,5)
43.78	2.0676	7.4	(0,2,4)
44.41	2.0398	4.8	(0,3,1)
45.81	1.9809	8.6	(2,1,3)
46.17	1.9661	7.2	(2,2,0)
47.13	1.9283	7.6	(1,1,5)
47.49	1.9146	15.0	(1,2,4)
48.08	1.8925	7.2	(1,3,1)

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Energy Properties

Formation Energy/atom

0.20285

eV/atom

Energy/atom

-3.25159

eV/atom

Energy above Hull

0.2029

eV/atom

Uncorrected Energy

-3.2516

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

2.1813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2912

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

5.7816

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.695%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0766

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.693

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021303

Reference Citation

The crystal structure and related material properties of HfMg6Ti were obtained from the Materials Project database (MP-ID: mp-1021303, 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_HfMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07171000
_cell_length_b   6.22609200
_cell_length_c   11.06277600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg6Ti
_chemical_formula_sum   'Hf2 Mg12 Ti2'
_cell_volume   349.32853718
_cell_formula_units_Z   2
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  0.50000000  0.16620800  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.66620800  1.0
  Mg  Mg2  1  0.50000000  0.25137200  0.41781300  1.0
  Mg  Mg3  1  0.50000000  0.74862800  0.41781300  1.0
  Mg  Mg4  1  0.00000000  0.75308800  0.08768500  1.0
  Mg  Mg5  1  0.00000000  0.24691200  0.08768500  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.32714700  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.32935600  1.0
  Mg  Mg8  1  0.50000000  0.75137200  0.91781300  1.0
  Mg  Mg9  1  0.50000000  0.24862800  0.91781300  1.0
  Mg  Mg10  1  0.00000000  0.25308800  0.58768500  1.0
  Mg  Mg11  1  0.00000000  0.74691200  0.58768500  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.82714700  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.82935600  1.0
  Ti  Ti14  1  0.50000000  0.00000000  0.16629000  1.0
  Ti  Ti15  1  0.50000000  0.50000000  0.66629000  1.0

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