Mg14AlCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028251 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14AlCr

MP-ID

mp-1028251

Elements

Sites

Density

1.9923

g/cm³

Volume

349.44

Å³

Cell a

6.2662

Cell b

6.2565

Cell c

10.2868

α Angle

90.00

β Angle

90.00

γ Angle

119.95

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
8.60	10.2868	8.4	(0,0,0,1)
16.33	5.4295	1.8	(1,0,-1,0)
16.35	5.4211	2.0	(1,-1,0,0)
17.24	5.1434	1.2	(0,0,0,2)
18.48	4.8017	2.2	(1,0,-1,1)
18.50	4.7959	3.0	(1,-1,0,1)
23.85	3.7312	1.7	(1,-1,0,2)
33.00	2.7148	12.2	(2,0,-2,0)
33.05	2.7105	12.1	(2,-2,0,0)
33.05	2.7105	12.1	(0,2,-2,0)
34.89	2.5717	40.5	(0,0,0,4)
37.46	2.4009	50.1	(2,0,-2,2)
37.51	2.3979	100.0	(2,-2,0,2)
48.78	1.8670	7.6	(2,0,-2,4)
48.82	1.8656	15.2	(2,-2,0,4)
58.96	1.5666	8.3	(4,-2,-2,0)
58.96	1.5666	8.3	(2,2,-4,0)
59.06	1.5641	8.3	(2,-4,2,0)
64.26	1.4496	9.2	(2,0,-2,6)
64.29	1.4489	18.5	(2,-2,0,6)
69.21	1.3574	1.2	(4,0,-4,0)
69.34	1.3553	1.3	(4,-4,0,0)
69.34	1.3553	1.3	(0,4,-4,0)
70.37	1.3379	9.3	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.09386

eV/atom

Energy/atom

-2.17022

eV/atom

Energy above Hull

0.1101

eV/atom

Uncorrected Energy

-2.1702

eV/atom

Volume/atom

21.84

Å³

c/a Ratio

1.6416

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6236

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013230

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

1.0390

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.432%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1078

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.789

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgncd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028251

Reference Citation

The crystal structure and related material properties of Mg14AlCr were obtained from the Materials Project database (MP-ID: mp-1028251, 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_Mg14AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26619628
_cell_length_b   6.25645934
_cell_length_c   10.28677842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.94861645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14AlCr
_chemical_formula_sum   'Mg14 Al1 Cr1'
_cell_volume   349.43569924
_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  0.16734908  0.33367404  0.62500000  1.0
  Mg  Mg1  1  0.16765583  0.83382742  0.62500000  1.0
  Mg  Mg2  1  0.66858299  0.33525369  0.12500000  1.0
  Mg  Mg3  1  0.66581370  0.33266383  0.62500000  1.0
  Mg  Mg4  1  0.66858299  0.83332830  0.12500000  1.0
  Mg  Mg5  1  0.66581370  0.83314887  0.62500000  1.0
  Mg  Mg6  1  0.32915406  0.16435730  0.36653677  1.0
  Mg  Mg7  1  0.32915406  0.16435730  0.88346323  1.0
  Mg  Mg8  1  0.32915406  0.66479776  0.36653677  1.0
  Mg  Mg9  1  0.32915406  0.66479776  0.88346323  1.0
  Mg  Mg10  1  0.83713701  0.16856900  0.37207841  1.0
  Mg  Mg11  1  0.83713701  0.16856900  0.87792159  1.0
  Mg  Mg12  1  0.83734955  0.66867528  0.37183246  1.0
  Mg  Mg13  1  0.83734955  0.66867528  0.87816754  1.0
  Al  Al14  1  0.16549121  0.33274510  0.12500000  1.0
  Cr  Cr15  1  0.16512115  0.83256008  0.12500000  1.0

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