HfMg14Si

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026668 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Si

MP-ID

mp-1026668

Elements

Sites

Density

2.6081

g/cm³

Volume

348.17

Å³

Cell a

6.2739

Cell b

6.2739

Cell c

10.2138

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
8.66	10.2138	42.0	(0,0,0,1)
16.31	5.4334	40.2	(1,0,-1,0)
17.36	5.1069	10.8	(0,0,0,2)
18.50	4.7969	49.0	(1,0,-1,1)
23.91	3.7212	28.2	(1,0,-1,2)
26.17	3.4046	3.7	(0,0,0,3)
28.45	3.1369	3.3	(2,-1,-1,0)
28.45	3.1369	6.7	(1,1,-2,0)
29.79	2.9987	16.7	(2,-1,-1,1)
31.00	2.8850	15.4	(1,0,-1,3)
32.97	2.7167	18.9	(2,0,-2,0)
32.97	2.7167	9.5	(0,2,-2,0)
33.53	2.6730	12.9	(2,-1,-1,2)
34.15	2.6254	11.4	(2,0,-2,1)
35.15	2.5534	26.0	(0,0,0,4)
37.50	2.3984	100.0	(2,0,-2,2)
38.97	2.3110	9.3	(1,0,-1,4)
39.04	2.3070	2.4	(2,-1,-1,3)
39.04	2.3070	4.8	(1,1,-2,3)
42.57	2.1235	6.3	(2,0,-2,3)
44.10	2.0536	5.2	(3,-1,-2,0)
45.03	2.0133	3.5	(3,-1,-2,1)
45.03	2.0133	7.1	(2,1,-3,1)
45.82	1.9803	5.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.08885

eV/atom

Energy/atom

-2.29922

eV/atom

Energy above Hull

0.1867

eV/atom

Uncorrected Energy

-2.3037

eV/atom

Volume/atom

21.76

Å³

c/a Ratio

1.6280

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0365

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

0.5419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.611%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1430

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgktg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026668

Reference Citation

The crystal structure and related material properties of HfMg14Si were obtained from the Materials Project database (MP-ID: mp-1026668, 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_HfMg14Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27388821
_cell_length_b   6.27388771
_cell_length_c   10.21376133
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Si
_chemical_formula_sum   'Hf1 Mg14 Si1'
_cell_volume   348.16879423
_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  0.16449437  0.83224668  0.12500000  1.0
  Mg  Mg2  1  0.17136054  0.83567977  0.62500000  1.0
  Mg  Mg3  1  0.66775332  0.33550563  0.12500000  1.0
  Mg  Mg4  1  0.66432023  0.32863946  0.62500000  1.0
  Mg  Mg5  1  0.66775332  0.83224668  0.12500000  1.0
  Mg  Mg6  1  0.66432023  0.83567977  0.62500000  1.0
  Mg  Mg7  1  0.32812044  0.17187956  0.37339051  1.0
  Mg  Mg8  1  0.32812044  0.17187956  0.87660949  1.0
  Mg  Mg9  1  0.32812044  0.65624188  0.37339051  1.0
  Mg  Mg10  1  0.32812044  0.65624188  0.87660949  1.0
  Mg  Mg11  1  0.84375812  0.17187956  0.37339051  1.0
  Mg  Mg12  1  0.84375812  0.17187956  0.87660949  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38067867  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86932133  1.0
  Si  Si15  1  0.16666700  0.33333300  0.12500000  1.0

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