LiHfMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026769 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiHfMg14

MP-ID

mp-1026769

Elements

Sites

Density

2.4315

g/cm³

Volume

359.02

Å³

Cell a

6.3936

Cell b

6.3936

Cell c

10.1414

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
8.72	10.1414	61.5	(0,0,0,1)
16.01	5.5370	29.3	(1,0,-1,0)
17.49	5.0707	7.7	(0,0,0,2)
18.25	4.8599	74.8	(1,0,-1,1)
23.79	3.7395	21.8	(1,0,-1,2)
26.36	3.3805	5.1	(0,0,0,3)
27.91	3.1968	7.7	(2,-1,-1,0)
29.29	3.0489	24.1	(2,-1,-1,1)
30.99	2.8853	20.9	(1,0,-1,3)
32.34	2.7685	18.5	(2,0,-2,0)
32.34	2.7685	9.2	(0,2,-2,0)
33.13	2.7043	10.0	(2,-1,-1,2)
33.55	2.6708	16.8	(2,0,-2,1)
35.40	2.5354	24.7	(0,0,0,4)
36.99	2.4299	100.0	(2,0,-2,2)
38.77	2.3227	11.3	(2,-1,-1,3)
39.08	2.3052	6.7	(1,0,-1,4)
42.19	2.1419	9.1	(2,0,-2,3)
43.23	2.0928	4.5	(3,-1,-2,0)
44.19	2.0496	15.9	(3,-1,-2,1)
44.68	2.0283	1.3	(0,0,0,5)
45.67	1.9865	4.2	(2,-1,-1,4)
46.97	1.9345	2.8	(3,-1,-2,2)
46.97	1.9345	5.6	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

0.06773

eV/atom

Energy/atom

-2.10056

eV/atom

Energy above Hull

0.0801

eV/atom

Uncorrected Energy

-2.1006

eV/atom

Volume/atom

22.44

Å³

c/a Ratio

1.5862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.8674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

1.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0798

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.809

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026769

Reference Citation

The crystal structure and related material properties of LiHfMg14 were obtained from the Materials Project database (MP-ID: mp-1026769, 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_LiHfMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39360879
_cell_length_b   6.39360827
_cell_length_c   10.14143001
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000275
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfMg14
_chemical_formula_sum   'Li1 Hf1 Mg14'
_cell_volume   359.02269337
_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
  Li  Li0  1  0.16666700  0.33333300  0.12500000  1.0
  Hf  Hf1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.16777992  0.83388946  0.12500000  1.0
  Mg  Mg3  1  0.17113653  0.83556776  0.62500000  1.0
  Mg  Mg4  1  0.66611054  0.33222008  0.12500000  1.0
  Mg  Mg5  1  0.66443224  0.32886347  0.62500000  1.0
  Mg  Mg6  1  0.66611054  0.83388946  0.12500000  1.0
  Mg  Mg7  1  0.66443224  0.83556776  0.62500000  1.0
  Mg  Mg8  1  0.33094118  0.16905882  0.37516942  1.0
  Mg  Mg9  1  0.33094118  0.16905882  0.87483058  1.0
  Mg  Mg10  1  0.33094118  0.66188336  0.37516942  1.0
  Mg  Mg11  1  0.33094118  0.66188336  0.87483058  1.0
  Mg  Mg12  1  0.83811664  0.16905882  0.37516942  1.0
  Mg  Mg13  1  0.83811664  0.16905882  0.87483058  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37620771  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87379229  1.0

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