Mg14FeBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027992 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeBi

MP-ID

mp-1027992

Elements

Sites

Density

2.8388

g/cm³

Volume

353.95

Å³

Cell a

6.3025

Cell b

6.3366

Cell c

10.2526

α Angle

90.00

β Angle

90.00

γ Angle

120.18

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
8.62	10.2526	100.0	(0,0,1)
16.18	5.4777	21.0	(1,-1,0)
16.27	5.4482	25.9	(1,0,0)
17.30	5.1263	22.3	(0,0,2)
18.36	4.8314	34.2	(1,-1,1)
18.44	4.8111	39.1	(1,0,1)
23.77	3.7429	21.8	(1,-1,2)
23.83	3.7335	20.8	(1,0,2)
26.07	3.4176	7.9	(0,0,3)
28.17	3.1683	7.2	(1,-2,0)
28.32	3.1512	3.3	(2,-1,0)
28.32	3.1512	3.3	(1,1,0)
29.51	3.0271	12.3	(1,-2,1)
29.66	3.0121	6.2	(2,-1,1)
29.66	3.0121	6.2	(1,1,1)
30.84	2.8995	5.9	(1,-1,3)
30.84	2.8995	5.9	(0,1,3)
30.89	2.8951	10.8	(1,0,3)
32.70	2.7389	28.7	(2,-2,0)
32.88	2.7241	13.6	(2,0,0)
33.24	2.6951	9.3	(1,-2,2)
33.38	2.6845	8.8	(2,-1,2)
33.88	2.6461	8.8	(2,-2,1)
33.88	2.6461	8.8	(0,2,1)

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Energy Properties

Formation Energy/atom

0.08955

eV/atom

Energy/atom

-2.10962

eV/atom

Energy above Hull

0.1175

eV/atom

Uncorrected Energy

-2.1096

eV/atom

Volume/atom

22.12

Å³

c/a Ratio

1.6268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9718

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005570

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

0.744

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027992

Reference Citation

The crystal structure and related material properties of Mg14FeBi were obtained from the Materials Project database (MP-ID: mp-1027992, 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   6.30246111
_cell_length_b   6.33657060
_cell_length_c   10.25263764
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.17919783
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeBi
_chemical_formula_sum   'Mg14 Fe1 Bi1'
_cell_volume   353.95140841
_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  0.16653236  0.33326568  0.62500000  1.0
  Mg  Mg1  1  0.16839591  0.83419746  0.62500000  1.0
  Mg  Mg2  1  0.66857374  0.33434667  0.12500000  1.0
  Mg  Mg3  1  0.66629384  0.33139212  0.62500000  1.0
  Mg  Mg4  1  0.66857374  0.83422606  0.12500000  1.0
  Mg  Mg5  1  0.66629384  0.83490072  0.62500000  1.0
  Mg  Mg6  1  0.33119171  0.17503631  0.37065197  1.0
  Mg  Mg7  1  0.33119171  0.17503631  0.87934803  1.0
  Mg  Mg8  1  0.33119171  0.65615640  0.37065197  1.0
  Mg  Mg9  1  0.33119171  0.65615640  0.87934803  1.0
  Mg  Mg10  1  0.84141838  0.17070969  0.36868386  1.0
  Mg  Mg11  1  0.84141838  0.17070969  0.88131614  1.0
  Mg  Mg12  1  0.82823883  0.66411992  0.38168827  1.0
  Mg  Mg13  1  0.82823883  0.66411992  0.86831173  1.0
  Fe  Fe14  1  0.17073206  0.33536553  0.12500000  1.0
  Bi  Bi15  1  0.16052325  0.83026113  0.12500000  1.0

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