Mg2Ni3P

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8969 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Mg2Ni3P

MP-ID

mp-8969

Elements

Sites

Density

5.6232

g/cm³

Volume

75.50

Å³

Cell a

4.5798

Cell b

4.5798

Cell c

4.5798

α Angle

65.11

β Angle

65.11

γ Angle

65.11

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.41	3.9681	25.7	(0,0,1)
22.41	3.9681	51.4	(1,0,0)
24.81	3.5883	86.1	(1,1,1)
26.65	3.3445	10.4	(1,1,0)
26.65	3.3445	5.2	(1,0,1)
36.46	2.4645	1.1	(1,0,-1)
39.59	2.2765	34.2	(2,1,1)
43.21	2.0936	47.9	(1,1,-1)
43.21	2.0936	47.9	(1,-1,-1)
43.21	2.0936	47.9	(1,-1,1)
44.60	2.0315	74.3	(2,1,0)
44.60	2.0315	37.2	(2,0,1)
45.73	1.9840	100.0	(2,0,0)
45.73	1.9840	50.0	(0,2,0)
47.29	1.9223	30.4	(2,2,1)
47.29	1.9223	15.2	(2,1,2)
50.90	1.7941	36.3	(2,2,2)
54.90	1.6723	16.6	(2,2,0)
54.90	1.6723	33.3	(2,0,2)
57.78	1.5956	3.2	(2,0,-1)
57.78	1.5956	3.2	(0,2,-1)
57.78	1.5956	3.2	(2,-1,0)
59.85	1.5455	1.6	(1,2,-1)
59.85	1.5455	1.0	(2,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.47301

eV/atom

Energy/atom

-4.80915

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.3506

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

125.782

GPa

G_VRH

69.791

GPa

Young's Modulus E

176.693

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.802

Vickers Hardness Est.

9.032

GPa

Ductility

Brittle

Anisotropy

0.175

Lame λ

79.255

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2722

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3310

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.832

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1750

Homogeneous Poisson ν

0.2660

Debye Temperature

501.4

Sound Velocity

3,918.5

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (3)

aaacfowf aaadszgq aaaelyry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8969

Reference Citation

The crystal structure and related material properties of Mg2Ni3P were obtained from the Materials Project database (MP-ID: mp-8969, 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_Mg2Ni3P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57975792
_cell_length_b   4.57975774
_cell_length_c   4.57975821
_cell_angle_alpha   65.11279541
_cell_angle_beta   65.11280356
_cell_angle_gamma   65.11278495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni3P
_chemical_formula_sum   'Mg2 Ni3 P1'
_cell_volume   75.49821641
_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  0.37430350  0.37430350  0.37430350  1.0
  Mg  Mg1  1  0.62569650  0.62569650  0.62569650  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  -0.00000000  1.0
  Ni  Ni4  1  0.50000000  0.00000000  -0.00000000  1.0
  P  P5  1  0.00000000  0.00000000  -0.00000000  1.0

Get direct link