MgSiP2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017516 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

MgSiP2

MP-ID

mp-1017516

Elements

Sites

Density

2.9507

g/cm³

Volume

64.35

Å³

Cell a

4.4979

Cell b

4.4979

Cell c

4.4979

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 4)

2θ	d (Å)	I	hkl
40.09	2.2490	100.0	(2,1,1)
58.00	1.5903	16.0	(2,2,0)
72.84	1.2984	32.4	(2,-1,-1)
86.56	1.1245	10.6	(4,2,2)

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Energy Properties

Formation Energy/atom

0.28762

eV/atom

Energy/atom

-4.18406

eV/atom

Energy above Hull

0.6989

eV/atom

Uncorrected Energy

-4.1841

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

71.464

GPa

G_VRH

-14.874

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.612

Pugh Ratio K/G

-4.805

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

3.835

Lame λ

81.380

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

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

0.1579

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3593

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

P · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.8350

Homogeneous Poisson ν

0.6120

Homogeneity

0.6120

Related Tasks

Related computation task IDs (2)

aaacitms aaadxllb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017516

Reference Citation

The crystal structure and related material properties of MgSiP2 were obtained from the Materials Project database (MP-ID: mp-1017516, 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_MgSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49790624
_cell_length_b   4.49790624
_cell_length_c   4.49790624
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSiP2
_chemical_formula_sum   'Mg1 Si1 P2'
_cell_volume   64.34520597
_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
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.75000000  0.75000000  0.75000000  1.0
  P  P3  1  0.25000000  0.25000000  0.25000000  1.0

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