SrHfMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026536 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SrHfMg14

MP-ID

mp-1026536

Elements

Sites

Density

2.5872

g/cm³

Volume

389.19

Å³

Cell a

6.5897

Cell b

6.5897

Cell c

10.3491

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
8.54	10.3491	14.0	(0,0,0,1)
15.53	5.7068	55.0	(1,0,-1,0)
17.14	5.1746	15.4	(0,0,0,2)
17.75	4.9974	14.7	(1,0,-1,1)
23.20	3.8334	46.5	(1,0,-1,2)
27.06	3.2948	15.6	(2,-1,-1,0)
28.43	3.1396	1.4	(2,-1,-1,1)
28.43	3.1396	2.7	(1,1,-2,1)
30.27	2.9522	3.5	(1,0,-1,3)
31.35	2.8534	21.0	(2,0,-2,0)
31.35	2.8534	10.5	(0,2,-2,0)
32.21	2.7793	19.9	(2,-1,-1,2)
32.55	2.7508	2.9	(2,0,-2,1)
34.67	2.5873	23.3	(0,0,0,4)
35.94	2.4987	100.0	(2,0,-2,2)
37.76	2.3827	2.9	(2,-1,-1,3)
38.19	2.3564	12.2	(1,0,-1,4)
41.05	2.1987	2.6	(2,0,-2,3)
41.88	2.1570	10.3	(3,-1,-2,0)
42.83	2.1116	3.4	(3,-1,-2,1)
44.53	2.0349	8.4	(2,-1,-1,4)
45.56	1.9909	4.9	(3,-1,-2,2)
45.56	1.9909	9.8	(2,1,-3,2)
46.68	1.9458	1.6	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.12028

eV/atom

Energy/atom

-2.03448

eV/atom

Energy above Hull

0.1348

eV/atom

Uncorrected Energy

-2.0345

eV/atom

Volume/atom

24.32

Å³

c/a Ratio

1.5705

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

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

1.7310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0870

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.733

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026536

Reference Citation

The crystal structure and related material properties of SrHfMg14 were obtained from the Materials Project database (MP-ID: mp-1026536, 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_SrHfMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58967176
_cell_length_b   6.58967119
_cell_length_c   10.34909300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfMg14
_chemical_formula_sum   'Sr1 Hf1 Mg14'
_cell_volume   389.18889175
_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
  Sr  Sr0  1  0.16666700  0.33333300  0.12500000  1.0
  Hf  Hf1  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg2  1  0.17649597  0.83824749  0.12500000  1.0
  Mg  Mg3  1  0.16715552  0.83357726  0.62500000  1.0
  Mg  Mg4  1  0.66175251  0.32350403  0.12500000  1.0
  Mg  Mg5  1  0.66642274  0.33284448  0.62500000  1.0
  Mg  Mg6  1  0.66175251  0.83824749  0.12500000  1.0
  Mg  Mg7  1  0.66642274  0.83357726  0.62500000  1.0
  Mg  Mg8  1  0.33579533  0.16420467  0.38633886  1.0
  Mg  Mg9  1  0.33579533  0.16420467  0.86366114  1.0
  Mg  Mg10  1  0.33579533  0.67159166  0.38633886  1.0
  Mg  Mg11  1  0.33579533  0.67159166  0.86366114  1.0
  Mg  Mg12  1  0.82840834  0.16420467  0.38633886  1.0
  Mg  Mg13  1  0.82840834  0.16420467  0.86366114  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37275860  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87724140  1.0

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