HfMg14Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026402 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfMg14Bi

MP-ID

mp-1026402

Elements

Sites

Density

3.2609

g/cm³

Volume

370.59

Å³

Cell a

6.3871

Cell b

6.3871

Cell c

10.4896

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
16.02	5.5314	92.6	(1,0,-1,0)
16.90	5.2448	27.1	(0,0,0,2)
18.13	4.8928	1.0	(1,0,-1,1)
23.37	3.8059	76.0	(1,0,-1,2)
27.94	3.1935	8.4	(2,-1,-1,0)
27.94	3.1935	16.8	(1,1,-2,0)
32.37	2.7657	35.1	(2,0,-2,0)
32.83	2.7277	33.4	(2,-1,-1,2)
34.19	2.6224	25.3	(0,0,0,4)
36.74	2.4464	100.0	(2,0,-2,2)
37.97	2.3696	23.1	(1,0,-1,4)
43.28	2.0907	5.2	(3,-1,-2,0)
43.28	2.0907	10.3	(2,1,-3,0)
44.72	2.0267	14.6	(2,-1,-1,4)
46.78	1.9421	13.2	(3,-1,-2,2)
46.78	1.9421	13.2	(2,1,-3,2)
47.80	1.9030	23.8	(2,0,-2,4)
49.43	1.8438	5.5	(3,0,-3,0)
52.33	1.7483	1.6	(0,0,0,6)
52.62	1.7394	9.2	(3,0,-3,2)
55.09	1.6670	7.9	(1,0,-1,6)
56.27	1.6347	14.6	(3,-1,-2,4)
57.74	1.5968	16.6	(4,-2,-2,0)
60.33	1.5341	2.1	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

0.05024

eV/atom

Energy/atom

-2.24187

eV/atom

Energy above Hull

0.0782

eV/atom

Uncorrected Energy

-2.2419

eV/atom

Volume/atom

23.16

Å³

c/a Ratio

1.6423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

0.6029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1720

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.379

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.810

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026402

Reference Citation

The crystal structure and related material properties of HfMg14Bi were obtained from the Materials Project database (MP-ID: mp-1026402, 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_HfMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38706769
_cell_length_b   6.38706718
_cell_length_c   10.48963551
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMg14Bi
_chemical_formula_sum   'Hf1 Mg14 Bi1'
_cell_volume   370.59027667
_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  0.16427513  0.83213706  0.12500000  1.0
  Mg  Mg2  1  0.17054169  0.83527034  0.62500000  1.0
  Mg  Mg3  1  0.66786294  0.33572487  0.12500000  1.0
  Mg  Mg4  1  0.66472966  0.32945831  0.62500000  1.0
  Mg  Mg5  1  0.66786294  0.83213706  0.12500000  1.0
  Mg  Mg6  1  0.66472966  0.83527034  0.62500000  1.0
  Mg  Mg7  1  0.33101587  0.16898413  0.38086860  1.0
  Mg  Mg8  1  0.33101587  0.16898413  0.86913140  1.0
  Mg  Mg9  1  0.33101587  0.66203275  0.38086860  1.0
  Mg  Mg10  1  0.33101587  0.66203275  0.86913140  1.0
  Mg  Mg11  1  0.83796725  0.16898413  0.38086860  1.0
  Mg  Mg12  1  0.83796725  0.16898413  0.86913140  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37907384  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87092616  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.12500000  1.0

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