Mg14FeBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027809 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeBi

MP-ID

mp-1027809

Elements

Sites

Density

2.8153

g/cm³

Volume

356.90

Å³

Cell a

6.2916

Cell b

6.2916

Cell c

10.4109

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	10.4109	23.3	(0,0,0,1)
16.27	5.4487	60.4	(1,0,-1,0)
17.03	5.2055	18.1	(0,0,0,2)
18.38	4.8275	36.6	(1,0,-1,1)
23.64	3.7639	30.7	(1,0,-1,2)
23.64	3.7639	15.3	(0,1,-1,2)
25.67	3.4703	6.3	(0,0,0,3)
28.37	3.1458	15.7	(2,-1,-1,0)
29.67	3.0113	4.8	(2,-1,-1,1)
29.67	3.0113	9.6	(1,1,-2,1)
30.54	2.9271	14.8	(1,0,-1,3)
32.88	2.7244	20.7	(2,0,-2,0)
32.88	2.7244	10.4	(0,2,-2,0)
33.28	2.6924	6.8	(2,-1,-1,2)
33.28	2.6924	13.5	(1,1,-2,2)
34.02	2.6356	10.8	(2,0,-2,1)
34.46	2.6027	25.0	(0,0,0,4)
37.25	2.4138	100.0	(2,0,-2,2)
38.33	2.3486	14.5	(1,0,-1,4)
38.63	2.3307	4.8	(2,-1,-1,3)
42.17	2.1429	4.0	(2,0,-2,3)
43.97	2.0594	8.7	(3,-1,-2,0)
44.86	2.0203	8.8	(3,-1,-2,1)
45.22	2.0054	9.7	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.11831

eV/atom

Energy/atom

-2.08085

eV/atom

Energy above Hull

0.1462

eV/atom

Uncorrected Energy

-2.0809

eV/atom

Volume/atom

22.31

Å³

c/a Ratio

1.6547

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0259

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

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

1.3045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2061

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027809

Reference Citation

The crystal structure and related material properties of Mg14FeBi were obtained from the Materials Project database (MP-ID: mp-1027809, 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_Mg14FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29162877
_cell_length_b   6.29162827
_cell_length_c   10.41094202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeBi
_chemical_formula_sum   'Mg14 Fe1 Bi1'
_cell_volume   356.90020137
_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
  Mg  Mg0  1  0.16055874  0.83027887  0.12500000  1.0
  Mg  Mg1  1  0.16848993  0.83424447  0.62500000  1.0
  Mg  Mg2  1  0.66972113  0.33944126  0.12500000  1.0
  Mg  Mg3  1  0.66575553  0.33151007  0.62500000  1.0
  Mg  Mg4  1  0.66972113  0.83027887  0.12500000  1.0
  Mg  Mg5  1  0.66575553  0.83424447  0.62500000  1.0
  Mg  Mg6  1  0.32765458  0.17234542  0.35262214  1.0
  Mg  Mg7  1  0.32765458  0.17234542  0.89737786  1.0
  Mg  Mg8  1  0.32765458  0.65531016  0.35262214  1.0
  Mg  Mg9  1  0.32765458  0.65531016  0.89737786  1.0
  Mg  Mg10  1  0.84468984  0.17234542  0.35262214  1.0
  Mg  Mg11  1  0.84468984  0.17234542  0.89737786  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37715511  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87284489  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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