ZnSiP2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1064667 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ZnSiP2

MP-ID

mp-1064667

Elements

Sites

Density

4.2891

g/cm³

Volume

60.18

Å³

Cell a

4.3987

Cell b

4.3987

Cell c

4.3987

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 11)

2θ	d (Å)	I	hkl
24.79	3.5915	17.5	(1,1,1)
28.70	3.1103	7.4	(1,1,0)
41.04	2.1993	100.0	(2,1,1)
48.54	1.8756	8.9	(2,2,1)
50.85	1.7958	2.2	(2,2,2)
59.43	1.5552	15.9	(2,2,0)
65.39	1.4271	3.3	(3,2,2)
67.32	1.3910	2.7	(3,2,1)
74.76	1.2698	31.9	(3,3,2)
80.17	1.1972	2.3	(3,3,3)
89.02	1.0997	10.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.40520

eV/atom

Energy/atom

-8.51693

eV/atom

Energy above Hull

0.7969

eV/atom

Uncorrected Energy

-3.8945

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

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

0.2412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2255

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.007

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

Related Tasks

Related computation task IDs (5)

aaaciozy aaadbyjd aaadwmpg aaaetsuv aaafxbut

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1064667

Reference Citation

The crystal structure and related material properties of ZnSiP2 were obtained from the Materials Project database (MP-ID: mp-1064667, 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…

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Raw CIF Data

# generated using pymatgen
data_ZnSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39866946
_cell_length_b   4.39866946
_cell_length_c   4.39866946
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnSiP2
_chemical_formula_sum   'Zn1 Si1 P2'
_cell_volume   60.17955675
_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
  Zn  Zn0  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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