HfMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026427 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14B

MP-ID

mp-1026427

Elements

Sites

Density

2.5963

g/cm³

Volume

338.71

Å³

Cell a

6.2629

Cell b

6.2629

Cell c

9.9713

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
8.87	9.9713	53.8	(0,0,0,1)
16.34	5.4238	35.4	(1,0,-1,0)
17.79	4.9856	8.6	(0,0,0,2)
18.62	4.7646	68.6	(1,0,-1,1)
24.25	3.6705	21.2	(1,0,-1,2)
26.82	3.3238	6.3	(0,0,0,3)
28.50	3.1314	2.8	(2,-1,-1,0)
28.50	3.1314	5.6	(1,1,-2,0)
29.91	2.9876	24.9	(2,-1,-1,1)
31.57	2.8340	23.1	(1,0,-1,3)
33.03	2.7119	28.1	(2,0,-2,0)
33.80	2.6518	10.4	(2,-1,-1,2)
34.27	2.6169	17.0	(2,0,-2,1)
36.03	2.4928	24.7	(0,0,0,4)
37.76	2.3823	100.0	(2,0,-2,2)
39.54	2.2792	9.0	(2,-1,-1,3)
39.80	2.2650	7.7	(1,0,-1,4)
43.05	2.1012	7.9	(2,0,-2,3)
44.18	2.0500	3.8	(3,-1,-2,0)
45.15	2.0080	10.2	(3,-1,-2,1)
45.15	2.0080	5.1	(1,2,-3,1)
46.57	1.9503	4.5	(2,-1,-1,4)
47.98	1.8960	10.4	(3,-1,-2,2)
48.65	1.8717	5.1	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.23945

eV/atom

Energy/atom

-2.22700

eV/atom

Energy above Hull

0.3349

eV/atom

Uncorrected Energy

-2.2270

eV/atom

Volume/atom

21.17

Å³

c/a Ratio

1.5921

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.063

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

0.4739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.883%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1769

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.033

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.663

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026427

Reference Citation

The crystal structure and related material properties of HfMg14B were obtained from the Materials Project database (MP-ID: mp-1026427, 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_HfMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26287325
_cell_length_b   6.26287276
_cell_length_c   9.97124929
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000255
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14B
_chemical_formula_sum   'Hf1 Mg14 B1'
_cell_volume   338.70952155
_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  0.16117910  0.83058905  0.12500000  1.0
  Mg  Mg2  1  0.17586876  0.83793388  0.62500000  1.0
  Mg  Mg3  1  0.66941095  0.33882090  0.12500000  1.0
  Mg  Mg4  1  0.66206612  0.32413124  0.62500000  1.0
  Mg  Mg5  1  0.66941095  0.83058905  0.12500000  1.0
  Mg  Mg6  1  0.66206612  0.83793388  0.62500000  1.0
  Mg  Mg7  1  0.32507828  0.17492172  0.36543661  1.0
  Mg  Mg8  1  0.32507828  0.17492172  0.88456339  1.0
  Mg  Mg9  1  0.32507828  0.65015755  0.36543661  1.0
  Mg  Mg10  1  0.32507828  0.65015755  0.88456339  1.0
  Mg  Mg11  1  0.84984245  0.17492172  0.36543661  1.0
  Mg  Mg12  1  0.84984245  0.17492172  0.88456339  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38350702  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86649298  1.0
  B  B15  1  0.16666700  0.33333300  0.12500000  1.0

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