MnNiP

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1063388 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MnNiP

MP-ID

mp-1063388

Elements

Sites

Density

6.4097

g/cm³

Volume

37.46

Å³

Cell a

3.7558

Cell b

3.7558

Cell c

3.7558

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 6)

2θ	d (Å)	I	hkl
29.12	3.0666	62.4	(1,1,1)
33.75	2.6558	3.0	(1,1,0)
48.48	1.8779	100.0	(2,1,1)
57.55	1.6015	24.8	(2,2,1)
70.98	1.3279	14.7	(2,2,0)
78.49	1.2186	9.1	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.23972

eV/atom

Energy/atom

-7.02559

eV/atom

Energy above Hull

0.3150

eV/atom

Uncorrected Energy

-7.0256

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106830

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

0.333

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

0.3130

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2620

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.667

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)

aaacindf aaadwlmn aaadydjm aaaetnce aaafsjih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1063388

Reference Citation

The crystal structure and related material properties of MnNiP were obtained from the Materials Project database (MP-ID: mp-1063388, 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_MnNiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75581322
_cell_length_b   3.75581322
_cell_length_c   3.75581322
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP
_chemical_formula_sum   'Mn1 Ni1 P1'
_cell_volume   37.46251782
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.25000000  0.25000000  0.25000000  1.0
  P  P2  1  0.50000000  0.50000000  0.50000000  1.0

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