HfMg14Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026418 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Sb

MP-ID

mp-1026418

Elements

Sites

Density

2.9149

g/cm³

Volume

364.88

Å³

Cell a

6.3593

Cell b

6.3593

Cell c

10.4185

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
8.49	10.4185	5.0	(0,0,0,1)
16.09	5.5073	70.0	(1,0,-1,0)
17.02	5.2093	19.9	(0,0,0,2)
18.22	4.8689	4.8	(1,0,-1,1)
23.51	3.7845	54.4	(1,0,-1,2)
28.06	3.1797	6.1	(2,-1,-1,0)
28.06	3.1797	12.2	(1,1,-2,0)
29.37	3.0412	1.6	(2,-1,-1,1)
30.43	2.9376	1.5	(1,0,-1,3)
32.52	2.7537	32.0	(2,0,-2,0)
33.00	2.7140	24.0	(2,-1,-1,2)
34.43	2.6046	25.7	(0,0,0,4)
36.92	2.4345	100.0	(2,0,-2,2)
38.22	2.3546	16.7	(1,0,-1,4)
43.48	2.0816	10.5	(3,-1,-2,0)
44.38	2.0412	1.1	(3,-1,-2,1)
44.99	2.0149	10.3	(2,-1,-1,4)
47.01	1.9330	19.3	(3,-1,-2,2)
48.08	1.8922	21.2	(2,0,-2,4)
49.66	1.8358	3.9	(3,0,-3,0)
52.72	1.7364	1.1	(0,0,0,6)
52.88	1.7314	4.3	(3,0,-3,2)
52.88	1.7314	2.1	(0,3,-3,2)
55.49	1.6561	5.3	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

0.01897

eV/atom

Energy/atom

-2.28808

eV/atom

Energy above Hull

0.1003

eV/atom

Uncorrected Energy

-2.2761

eV/atom

Volume/atom

22.81

Å³

c/a Ratio

1.6383

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

0.4513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1793

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.715

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.796

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026418

Reference Citation

The crystal structure and related material properties of HfMg14Sb were obtained from the Materials Project database (MP-ID: mp-1026418, 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_HfMg14Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35930074
_cell_length_b   6.35930022
_cell_length_c   10.41851024
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Sb
_chemical_formula_sum   'Hf1 Mg14 Sb1'
_cell_volume   364.88409640
_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  0.16404468  0.83202184  0.12500000  1.0
  Mg  Mg2  1  0.17166791  0.83583346  0.62500000  1.0
  Mg  Mg3  1  0.66797816  0.33595532  0.12500000  1.0
  Mg  Mg4  1  0.66416654  0.32833209  0.62500000  1.0
  Mg  Mg5  1  0.66797816  0.83202184  0.12500000  1.0
  Mg  Mg6  1  0.66416654  0.83583346  0.62500000  1.0
  Mg  Mg7  1  0.32960563  0.17039437  0.37909095  1.0
  Mg  Mg8  1  0.32960563  0.17039437  0.87090905  1.0
  Mg  Mg9  1  0.32960563  0.65921226  0.37909095  1.0
  Mg  Mg10  1  0.32960563  0.65921226  0.87090905  1.0
  Mg  Mg11  1  0.84078774  0.17039437  0.37909095  1.0
  Mg  Mg12  1  0.84078774  0.17039437  0.87090905  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38018695  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86981305  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.12500000  1.0

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