MgTcPt6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201298 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgTcPt6

MP-ID

mp-3201298

Elements

Sites

Density

17.7813

g/cm³

Volume

120.73

Å³

Cell a

5.5477

Cell b

5.5477

Cell c

5.5477

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 24)

2θ	d (Å)	I	hkl
19.60	4.5297	4.3	(1,0,0)
22.67	3.9228	25.1	(1,1,0)
32.27	2.7738	21.2	(1,0,-1)
38.04	2.3655	2.3	(2,1,0)
39.80	2.2648	100.0	(2,0,0)
39.80	2.2648	100.0	(2,2,2)
46.29	1.9614	32.7	(2,2,0)
46.29	1.9614	65.4	(2,0,2)
52.14	1.7543	1.9	(2,1,-1)
52.14	1.7543	9.6	(3,2,1)
57.55	1.6015	5.8	(3,1,0)
57.55	1.6015	2.9	(2,3,3)
67.54	1.3869	10.7	(2,0,-2)
67.54	1.3869	42.7	(4,2,2)
67.54	1.3869	10.7	(2,4,2)
72.25	1.3076	3.4	(4,1,1)
72.25	1.3076	1.5	(3,4,3)
76.85	1.2405	2.9	(4,3,1)
81.35	1.1828	19.3	(4,2,0)
81.35	1.1828	38.7	(2,-2,-2)
81.35	1.1828	19.3	(2,-2,2)
85.81	1.1324	11.5	(4,0,0)
85.81	1.1324	5.7	(4,4,4)
85.81	1.1324	5.7	(0,4,0)

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Energy Properties

Formation Energy/atom

-0.40346

eV/atom

Energy/atom

-42.78600

eV/atom

Energy above Hull

0.0017

eV/atom

Uncorrected Energy

-42.7860

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2149

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018350

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

0.5092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.140%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3274

smaller = more stable mixing

VEC

8.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.622

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.750

Related Tasks

Related computation task IDs (1)

aaahadqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201298

Reference Citation

The crystal structure and related material properties of MgTcPt6 were obtained from the Materials Project database (MP-ID: mp-3201298, 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_MgTcPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54768107
_cell_length_b   5.54768030
_cell_length_c   5.54768106
_cell_angle_alpha   60.00000130
_cell_angle_beta   60.00000586
_cell_angle_gamma   59.99999935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTcPt6
_chemical_formula_sum   'Mg1 Tc1 Pt6'
_cell_volume   120.73117307
_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
  Tc  Tc1  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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