MnRePt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631353 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MnRePt

MP-ID

mp-631353

Elements

Sites

Density

14.4113

g/cm³

Volume

50.26

Å³

Cell a

4.1425

Cell b

4.1425

Cell c

4.1425

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 8)

2θ	d (Å)	I	hkl
26.35	3.3823	72.3	(1,1,1)
30.52	2.9292	1.7	(1,1,0)
43.70	2.0712	100.0	(2,1,1)
51.75	1.7664	35.7	(2,2,1)
63.52	1.4646	16.4	(2,2,0)
70.00	1.3440	14.8	(3,2,2)
80.28	1.1958	33.9	(3,3,2)
86.28	1.1274	11.8	(3,3,3)

Get direct link

Energy Properties

Formation Energy/atom

0.58215

eV/atom

Energy/atom

-8.64494

eV/atom

Energy above Hull

0.8390

eV/atom

Uncorrected Energy

-8.6449

eV/atom

Volume/atom

16.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9110

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.077810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.7400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.908%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2981

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.879

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.395

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.333

Related Tasks

Related computation task IDs (5)

aaadnszu aaadutod aaadyacb aaaetsgh aaafiukm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631353

Reference Citation

The crystal structure and related material properties of MnRePt were obtained from the Materials Project database (MP-ID: mp-631353, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MnRePt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14245921
_cell_length_b   4.14245921
_cell_length_c   4.14245921
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRePt
_chemical_formula_sum   'Mn1 Re1 Pt1'
_cell_volume   50.26430999
_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
  Mn  Mn0  1  0.50000000  0.50000000  0.50000000  1.0
  Re  Re1  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link