Mg14CrGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026517 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CrGa

MP-ID

mp-1026517

Elements

Sites

Density

2.2024

g/cm³

Volume

348.32

Å³

Cell a

6.2574

Cell b

6.2633

Cell c

10.2655

α Angle

90.00

β Angle

90.00

γ Angle

120.03

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
8.61	10.2655	29.6	(0,0,0,1)
16.36	5.4174	7.1	(1,0,-1,0)
17.28	5.1328	5.7	(0,0,0,2)
18.51	4.7947	1.1	(1,-1,0,1)
18.52	4.7912	10.1	(1,0,-1,1)
23.88	3.7260	4.7	(1,0,-1,2)
26.04	3.4218	1.2	(0,0,0,3)
28.50	3.1317	1.7	(1,-2,1,0)
29.83	2.9954	2.8	(1,-2,1,1)
30.91	2.8931	2.4	(1,0,-1,3)
33.04	2.7112	25.4	(2,-2,0,0)
33.07	2.7087	12.7	(2,0,-2,0)
33.52	2.6734	2.2	(1,-2,1,2)
34.21	2.6214	3.8	(2,-2,0,1)
34.24	2.6191	1.9	(2,0,-2,1)
34.96	2.5664	40.1	(0,0,0,4)
37.52	2.3973	100.0	(2,-2,0,2)
37.54	2.3956	49.8	(2,0,-2,2)
38.83	2.3193	1.6	(1,0,-1,4)
38.99	2.3102	1.8	(1,-2,1,3)
42.54	2.1251	2.9	(2,-2,0,3)
42.57	2.1238	1.4	(2,0,-2,3)
44.11	2.0531	1.0	(0,0,0,5)
45.13	2.0091	1.9	(3,-2,-1,1)

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Energy Properties

Formation Energy/atom

0.07687

eV/atom

Energy/atom

-2.14236

eV/atom

Energy above Hull

0.1003

eV/atom

Uncorrected Energy

-2.1424

eV/atom

Volume/atom

21.77

Å³

c/a Ratio

1.6405

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6096

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

0.7818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1430

smaller = more stable mixing

VEC

2.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.745

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.796

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgknl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026517

Reference Citation

The crystal structure and related material properties of Mg14CrGa were obtained from the Materials Project database (MP-ID: mp-1026517, 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_Mg14CrGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25743433
_cell_length_b   6.26331453
_cell_length_c   10.26553322
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.03109556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrGa
_chemical_formula_sum   'Mg14 Cr1 Ga1'
_cell_volume   348.31846634
_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  0.16794703  0.33397302  0.62500000  1.0
  Mg  Mg1  1  0.16744096  0.83371998  0.62500000  1.0
  Mg  Mg2  1  0.66875430  0.33319247  0.12500000  1.0
  Mg  Mg3  1  0.66572000  0.33317242  0.62500000  1.0
  Mg  Mg4  1  0.66875430  0.83556083  0.12500000  1.0
  Mg  Mg5  1  0.66572000  0.83254658  0.62500000  1.0
  Mg  Mg6  1  0.32912879  0.16447263  0.36745165  1.0
  Mg  Mg7  1  0.32912879  0.16447263  0.88254835  1.0
  Mg  Mg8  1  0.32912879  0.66465716  0.36745165  1.0
  Mg  Mg9  1  0.32912879  0.66465716  0.88254835  1.0
  Mg  Mg10  1  0.83703854  0.16851977  0.37253436  1.0
  Mg  Mg11  1  0.83703854  0.16851977  0.87746564  1.0
  Mg  Mg12  1  0.83702296  0.66851198  0.37243313  1.0
  Mg  Mg13  1  0.83702296  0.66851198  0.87756687  1.0
  Cr  Cr14  1  0.16509542  0.33254721  0.12500000  1.0
  Ga  Ga15  1  0.16592982  0.83296441  0.12500000  1.0

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