MgVPt6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202448 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgVPt6

MP-ID

mp-3202448

Elements

Sites

Density

17.3681

g/cm³

Volume

119.10

Å³

Cell a

5.5227

Cell b

5.5227

Cell c

5.5227

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 21)

2θ	d (Å)	I	hkl
22.77	3.9051	6.5	(1,1,0)
22.77	3.9051	13.1	(1,0,1)
32.42	2.7613	2.7	(1,0,-1)
32.42	2.7613	13.7	(1,-1,0)
39.99	2.2546	100.0	(2,0,0)
46.51	1.9526	16.3	(2,2,0)
46.51	1.9526	32.6	(2,0,2)
52.39	1.7464	8.2	(2,-1,1)
57.84	1.5943	4.5	(2,-1,-1)
57.84	1.5943	2.2	(1,-2,1)
67.89	1.3807	10.6	(2,0,-2)
67.89	1.3807	21.3	(4,2,2)
72.63	1.3017	1.5	(3,0,-1)
72.63	1.3017	2.9	(3,-1,0)
77.26	1.2349	1.5	(2,3,-1)
77.26	1.2349	1.2	(3,-1,2)
81.80	1.1774	6.4	(2,2,-2)
81.80	1.1774	12.9	(2,-2,-2)
81.80	1.1774	19.3	(4,0,2)
86.29	1.1273	5.7	(4,0,0)
86.29	1.1273	5.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.59450

eV/atom

Energy/atom

-41.49264

eV/atom

Energy above Hull

0.0086

eV/atom

Uncorrected Energy

-41.4926

eV/atom

Volume/atom

14.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.750

Element Family

5d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.2920

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3597

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.196

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (1)

aaahafjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202448

Reference Citation

The crystal structure and related material properties of MgVPt6 were obtained from the Materials Project database (MP-ID: mp-3202448, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_MgVPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52264979
_cell_length_b   5.52264934
_cell_length_c   5.52264943
_cell_angle_alpha   60.00000534
_cell_angle_beta   60.00000805
_cell_angle_gamma   59.99999928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVPt6
_chemical_formula_sum   'Mg1 V1 Pt6'
_cell_volume   119.10431404
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt4  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.00000000  1.0

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