Mg14GaCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026897 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14GaCu

MP-ID

mp-1026897

Elements

Sites

Density

2.2890

g/cm³

Volume

343.53

Å³

Cell a

6.2273

Cell b

6.2755

Cell c

10.1770

α Angle

90.00

β Angle

90.00

γ Angle

120.26

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
8.69	10.1770	44.0	(0,0,1)
16.48	5.3790	9.7	(1,0,0)
17.43	5.0885	7.8	(0,0,2)
18.66	4.7556	14.0	(1,0,1)
24.08	3.6965	6.2	(1,0,2)
28.45	3.1378	2.3	(1,-2,0)
29.80	2.9985	3.4	(1,-2,1)
31.17	2.8694	3.1	(1,0,3)
33.05	2.7103	26.1	(2,-2,0)
33.31	2.6895	12.9	(2,0,0)
33.55	2.6708	2.9	(1,-2,2)
34.24	2.6190	4.9	(2,-2,1)
34.49	2.6002	2.4	(2,0,1)
35.28	2.5442	38.1	(0,0,4)
37.60	2.3922	100.0	(2,-2,2)
37.84	2.3778	48.6	(2,0,2)
39.11	2.3035	3.2	(1,-2,3)
39.17	2.2999	2.1	(1,0,4)
42.70	2.1175	5.2	(2,-2,3)
42.91	2.1075	2.5	(2,0,3)
44.36	2.0420	1.1	(3,-2,0)
44.51	2.0354	2.1	(0,0,5)
45.29	2.0021	1.5	(3,-2,1)
45.29	2.0021	1.5	(1,2,1)

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Energy Properties

Formation Energy/atom

0.02101

eV/atom

Energy/atom

-1.85110

eV/atom

Energy above Hull

0.0630

eV/atom

Uncorrected Energy

-1.8511

eV/atom

Volume/atom

21.47

Å³

c/a Ratio

1.6343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

0.7157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1809

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.821

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglcb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026897

Reference Citation

The crystal structure and related material properties of Mg14GaCu were obtained from the Materials Project database (MP-ID: mp-1026897, 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_Mg14GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22726084
_cell_length_b   6.27553593
_cell_length_c   10.17697604
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.25677953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaCu
_chemical_formula_sum   'Mg14 Ga1 Cu1'
_cell_volume   343.53240318
_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  0.16936865  0.33468383  0.62500000  1.0
  Mg  Mg1  1  0.17030557  0.83515228  0.62500000  1.0
  Mg  Mg2  1  0.67859916  0.33972392  0.12500000  1.0
  Mg  Mg3  1  0.66560610  0.33200479  0.62500000  1.0
  Mg  Mg4  1  0.67859916  0.83887424  0.12500000  1.0
  Mg  Mg5  1  0.66560610  0.83360032  0.62500000  1.0
  Mg  Mg6  1  0.32596514  0.16511339  0.35697262  1.0
  Mg  Mg7  1  0.32596514  0.16511339  0.89302738  1.0
  Mg  Mg8  1  0.32596514  0.66085274  0.35697262  1.0
  Mg  Mg9  1  0.32596514  0.66085274  0.89302738  1.0
  Mg  Mg10  1  0.83897203  0.16948651  0.36767778  1.0
  Mg  Mg11  1  0.83897203  0.16948651  0.88232222  1.0
  Mg  Mg12  1  0.83574149  0.66787124  0.37260842  1.0
  Mg  Mg13  1  0.83574149  0.66787124  0.87739158  1.0
  Ga  Ga14  1  0.16040661  0.83020281  0.12500000  1.0
  Cu  Cu15  1  0.15822105  0.32911003  0.12500000  1.0

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