HfMg14Mo

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026464 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Mo

MP-ID

mp-1026464

Elements

Sites

Density

2.9446

g/cm³

Volume

346.65

Å³

Cell a

6.3262

Cell b

6.3262

Cell c

10.0016

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
8.84	10.0016	10.2	(0,0,0,1)
16.18	5.4787	100.0	(1,0,-1,0)
17.74	5.0008	25.4	(0,0,0,2)
18.47	4.8050	14.8	(1,0,-1,1)
24.10	3.6935	68.5	(1,0,-1,2)
26.74	3.3339	1.8	(0,0,0,3)
28.21	3.1631	8.4	(2,-1,-1,0)
28.21	3.1631	16.8	(1,1,-2,0)
29.62	3.0159	5.9	(2,-1,-1,1)
31.41	2.8480	5.6	(1,0,-1,3)
32.69	2.7393	47.8	(2,0,-2,0)
33.52	2.6732	31.6	(2,-1,-1,2)
33.93	2.6420	4.1	(2,0,-2,1)
35.92	2.5004	35.6	(0,0,0,4)
37.43	2.4025	99.6	(2,0,-2,2)
37.43	2.4025	49.8	(0,2,-2,2)
39.26	2.2947	1.8	(2,-1,-1,3)
39.62	2.2747	21.6	(1,0,-1,4)
42.72	2.1165	1.7	(2,0,-2,3)
43.71	2.0707	13.2	(3,-1,-2,0)
44.69	2.0277	3.6	(3,-1,-2,1)
46.28	1.9616	13.2	(2,-1,-1,4)
47.53	1.9132	27.7	(3,-1,-2,2)
48.45	1.8790	1.1	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.19643

eV/atom

Energy/atom

-2.53041

eV/atom

Energy above Hull

0.2125

eV/atom

Uncorrected Energy

-2.5304

eV/atom

Volume/atom

21.67

Å³

c/a Ratio

1.5810

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9070

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002620

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

1.2228

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2059

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.608

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.721

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgklk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026464

Reference Citation

The crystal structure and related material properties of HfMg14Mo were obtained from the Materials Project database (MP-ID: mp-1026464, 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_HfMg14Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32621917
_cell_length_b   6.32621866
_cell_length_c   10.00162391
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Mo
_chemical_formula_sum   'Hf1 Mg14 Mo1'
_cell_volume   346.64869718
_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  0.16594317  0.83297108  0.12500000  1.0
  Mg  Mg2  1  0.17362370  0.83681135  0.62500000  1.0
  Mg  Mg3  1  0.66702892  0.33405683  0.12500000  1.0
  Mg  Mg4  1  0.66318865  0.32637630  0.62500000  1.0
  Mg  Mg5  1  0.66702892  0.83297108  0.12500000  1.0
  Mg  Mg6  1  0.66318865  0.83681135  0.62500000  1.0
  Mg  Mg7  1  0.32617222  0.17382778  0.36666486  1.0
  Mg  Mg8  1  0.32617222  0.17382778  0.88333514  1.0
  Mg  Mg9  1  0.32617222  0.65234544  0.36666486  1.0
  Mg  Mg10  1  0.32617222  0.65234544  0.88333514  1.0
  Mg  Mg11  1  0.84765456  0.17382778  0.36666486  1.0
  Mg  Mg12  1  0.84765456  0.17382778  0.88333514  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37965329  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87034671  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.12500000  1.0

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