Mg14CrNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028345 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14CrNi

MP-ID

mp-1028345

Elements

Sites

Density

2.2447

g/cm³

Volume

333.60

Å³

Cell a

6.2269

Cell b

6.2269

Cell c

9.9347

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
16.44	5.3927	13.9	(1,0,-1,0)
17.86	4.9673	3.1	(0,0,0,2)
24.36	3.6536	6.9	(1,0,-1,2)
28.67	3.1135	3.0	(2,-1,-1,0)
33.23	2.6963	17.1	(2,0,-2,0)
33.23	2.6963	8.6	(0,2,-2,0)
33.98	2.6381	3.5	(2,-1,-1,2)
36.17	2.4837	25.4	(0,0,0,4)
37.97	2.3697	100.0	(2,0,-2,2)
39.97	2.2559	2.8	(1,0,-1,4)
46.79	1.9416	1.4	(2,-1,-1,4)
48.26	1.8857	3.9	(3,-1,-2,2)
49.92	1.8268	10.2	(2,0,-2,4)
49.92	1.8268	5.1	(0,2,-2,4)
59.37	1.5567	5.5	(4,-2,-2,0)
59.37	1.5567	11.0	(2,2,-4,0)
66.24	1.4110	17.4	(2,0,-2,6)
69.76	1.3482	2.6	(4,0,-4,0)
71.53	1.3190	18.0	(4,-2,-2,4)
72.67	1.3011	8.6	(4,0,-4,2)
72.67	1.3011	4.3	(0,4,-4,2)
76.75	1.2418	2.4	(0,0,0,8)
81.18	1.1849	3.2	(4,0,-4,4)
86.23	1.1280	2.8	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.12075

eV/atom

Energy/atom

-2.27048

eV/atom

Energy above Hull

0.1495

eV/atom

Uncorrected Energy

-2.2705

eV/atom

Volume/atom

20.85

Å³

c/a Ratio

1.5954

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5774

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010720

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

0.6020

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1632

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.732

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.763

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnft

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028345

Reference Citation

The crystal structure and related material properties of Mg14CrNi were obtained from the Materials Project database (MP-ID: mp-1028345, 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_Mg14CrNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22690467
_cell_length_b   6.22690418
_cell_length_c   9.93466989
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrNi
_chemical_formula_sum   'Mg14 Cr1 Ni1'
_cell_volume   333.60185848
_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  0.16514775  0.83257337  0.12500000  1.0
  Mg  Mg1  1  0.16932587  0.83466243  0.62500000  1.0
  Mg  Mg2  1  0.66742663  0.33485225  0.12500000  1.0
  Mg  Mg3  1  0.66533757  0.33067413  0.62500000  1.0
  Mg  Mg4  1  0.66742663  0.83257337  0.12500000  1.0
  Mg  Mg5  1  0.66533757  0.83466243  0.62500000  1.0
  Mg  Mg6  1  0.32633349  0.17366651  0.36918047  1.0
  Mg  Mg7  1  0.32633349  0.17366651  0.88081953  1.0
  Mg  Mg8  1  0.32633349  0.65266797  0.36918047  1.0
  Mg  Mg9  1  0.32633349  0.65266797  0.88081953  1.0
  Mg  Mg10  1  0.84733203  0.17366651  0.36918047  1.0
  Mg  Mg11  1  0.84733203  0.17366651  0.88081953  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37652429  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87347571  1.0
  Cr  Cr14  1  0.16666700  0.33333300  0.62500000  1.0
  Ni  Ni15  1  0.16666700  0.33333300  0.12500000  1.0

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