MoPt2Br

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631576 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MoPt2Br

MP-ID

mp-631576

Elements

Sites

Density

14.0465

g/cm³

Volume

66.91

Å³

Cell a

4.5569

Cell b

4.5569

Cell c

4.5569

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
23.92	3.7207	15.4	(1,1,1)
39.55	2.2785	100.0	(2,1,1)
46.75	1.9431	8.5	(2,2,1)
57.17	1.6111	17.1	(2,2,0)
62.86	1.4785	3.7	(3,2,2)
71.75	1.3155	34.8	(3,3,2)
76.86	1.2402	2.8	(3,3,3)
85.17	1.1392	11.4	(4,2,2)

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Energy Properties

Formation Energy/atom

0.39423

eV/atom

Energy/atom

-5.76198

eV/atom

Energy above Hull

0.9210

eV/atom

Uncorrected Energy

-5.6285

eV/atom

Volume/atom

16.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0604

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000900

μB/Å³

Elastic Properties

K_VRH

173.980

GPa

G_VRH

53.948

GPa

Young's Modulus E

146.683

GPa

Poisson Ratio ν

0.359

Pugh Ratio K/G

3.225

Vickers Hardness Est.

2.239

GPa

Ductility

Brittle

Anisotropy

2.053

Lame λ

138.015

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.0477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3156

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.941

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0530

Homogeneous Poisson ν

0.3590

Debye Temperature

270.1

Sound Velocity

2,206.2

m/s

Homogeneity

0.3590

Related Tasks

Related computation task IDs (5)

aaadnvup aaadwpcx aaadxykh aaaescnp aaafsnqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631576

Reference Citation

The crystal structure and related material properties of MoPt2Br were obtained from the Materials Project database (MP-ID: mp-631576, 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_MoPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55694117
_cell_length_b   4.55694117
_cell_length_c   4.55694117
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPt2Br
_chemical_formula_sum   'Mo1 Pt2 Br1'
_cell_volume   66.91219345
_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
  Mo  Mo0  1  0.75000000  0.75000000  0.75000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  0.50000000  1.0
  Pt  Pt2  1  0.25000000  0.25000000  0.25000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0

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