Mg14VCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028297 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14VCr

MP-ID

mp-1028297

Elements

Sites

Density

2.1438

g/cm³

Volume

343.30

Å³

Cell a

6.2751

Cell b

6.2751

Cell c

10.0669

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
16.31	5.4344	4.6	(1,-1,0,0)
16.31	5.4344	9.2	(1,0,-1,0)
17.62	5.0334	3.1	(0,0,0,2)
24.10	3.6928	2.4	(1,-1,0,2)
24.10	3.6928	4.7	(1,0,-1,2)
28.45	3.1376	1.9	(2,-1,-1,0)
32.96	2.7172	12.5	(2,-2,0,0)
32.96	2.7172	25.1	(2,0,-2,0)
33.66	2.6626	2.3	(2,-1,-1,2)
33.66	2.6626	1.2	(1,1,-2,2)
35.68	2.5167	38.7	(0,0,0,4)
37.62	2.3911	50.0	(2,-2,0,2)
37.62	2.3911	100.0	(2,0,-2,2)
39.46	2.2837	1.8	(1,0,-1,4)
47.83	1.9018	1.2	(3,-1,-2,2)
49.36	1.8464	7.6	(2,-2,0,4)
49.36	1.8464	15.2	(2,0,-2,4)
58.87	1.5688	16.6	(4,-2,-2,0)
58.87	1.5688	8.3	(2,2,-4,0)
65.37	1.4276	8.9	(2,-2,0,6)
65.37	1.4276	17.9	(2,0,-2,6)
69.14	1.3586	1.3	(4,-4,0,0)
69.14	1.3586	2.5	(4,0,-4,0)
70.77	1.3313	18.3	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.17688

eV/atom

Energy/atom

-2.42084

eV/atom

Energy above Hull

0.1821

eV/atom

Uncorrected Energy

-5.3684

eV/atom

Volume/atom

21.46

Å³

c/a Ratio

1.6043

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1985

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023880

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

1.1161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1109

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.729

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.741

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaagjdrl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028297

Reference Citation

The crystal structure and related material properties of Mg14VCr were obtained from the Materials Project database (MP-ID: mp-1028297, 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_Mg14VCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27513091
_cell_length_b   6.27513116
_cell_length_c   10.06688037
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00016019
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VCr
_chemical_formula_sum   'Mg14 V1 Cr1'
_cell_volume   343.29733849
_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  0.16756483  0.83378173  0.12500000  1.0
  Mg  Mg1  1  0.16725725  0.83362795  0.62500000  1.0
  Mg  Mg2  1  0.66621808  0.33243505  0.12500000  1.0
  Mg  Mg3  1  0.66637180  0.33274255  0.62500000  1.0
  Mg  Mg4  1  0.66621782  0.83378212  0.12500000  1.0
  Mg  Mg5  1  0.66637188  0.83362827  0.62500000  1.0
  Mg  Mg6  1  0.32833463  0.17166569  0.37487754  1.0
  Mg  Mg7  1  0.32833463  0.17166569  0.87512246  1.0
  Mg  Mg8  1  0.32833409  0.65666932  0.37487759  1.0
  Mg  Mg9  1  0.32833409  0.65666932  0.87512241  1.0
  Mg  Mg10  1  0.84333077  0.17166598  0.37487747  1.0
  Mg  Mg11  1  0.84333077  0.17166598  0.87512253  1.0
  Mg  Mg12  1  0.83333295  0.66666696  0.37477382  1.0
  Mg  Mg13  1  0.83333295  0.66666696  0.87522618  1.0
  V  V14  1  0.16666787  0.33333394  0.12500000  1.0
  Cr  Cr15  1  0.16666556  0.33333253  0.62500000  1.0

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