MgNbPt6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201091 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgNbPt6

MP-ID

mp-3201091

Elements

Sites

Density

17.3027

g/cm³

Volume

123.58

Å³

Cell a

5.5910

Cell b

5.5910

Cell c

5.5910

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

Yes

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
19.44	4.5650	1.9	(0,1,0)
19.44	4.5650	1.9	(1,0,0)
22.49	3.9534	26.2	(1,1,0)
32.02	2.7955	18.5	(1,0,-1)
32.02	2.7955	3.7	(2,1,1)
37.73	2.3840	1.9	(2,1,0)
39.48	2.2825	100.0	(0,2,0)
39.48	2.2825	100.0	(2,0,0)
45.91	1.9767	32.7	(2,2,0)
45.91	1.9767	65.4	(2,0,2)
51.70	1.7680	3.0	(2,1,-1)
51.70	1.7680	9.1	(2,-1,1)
57.06	1.6140	3.0	(1,1,-2)
57.06	1.6140	5.3	(2,-1,-1)
66.95	1.3978	10.7	(0,2,-2)
66.95	1.3978	42.9	(2,0,-2)
66.95	1.3978	10.7	(4,2,2)
71.61	1.3178	2.0	(1,0,-3)
71.61	1.3178	3.2	(3,0,-1)
76.14	1.2502	1.0	(3,2,-1)
76.14	1.2502	2.3	(3,-1,2)
80.59	1.1920	6.4	(2,2,-2)
80.59	1.1920	25.8	(2,4,0)
80.59	1.1920	32.2	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.70589

eV/atom

Energy/atom

-42.93460

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.9346

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

1.0000

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

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

0.2793

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3645

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.664

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (1)

aaahadix

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201091

Reference Citation

The crystal structure and related material properties of MgNbPt6 were obtained from the Materials Project database (MP-ID: mp-3201091, 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_MgNbPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59100832
_cell_length_b   5.59100886
_cell_length_c   5.59100889
_cell_angle_alpha   60.00001136
_cell_angle_beta   60.00000820
_cell_angle_gamma   60.00000194
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNbPt6
_chemical_formula_sum   'Mg1 Nb1 Pt6'
_cell_volume   123.58210116
_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  0.50000000  0.50000000  0.50000000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt4  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt6  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt7  1  0.50000000  0.00000000  0.00000000  1.0

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