MgNi3P3O13

High-Entropy Materials HEA

MP-ID: mp-1047865 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgNi3P3O13

MP-ID

mp-1047865

Elements

Sites

Density

3.5769

g/cm³

Volume

465.44

Å³

Cell a

6.2170

Cell b

7.4586

Cell c

10.2013

α Angle

79.72

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
8.81	10.0375	34.2	(0,0,1)
13.62	6.5030	10.3	(0,1,1)
16.77	5.2853	38.3	(1,0,1)
17.67	5.0188	12.3	(0,0,2)
18.71	4.7437	10.2	(1,1,0)
19.57	4.5372	100.0	(0,1,2)
19.76	4.4938	12.9	(1,1,1)
21.62	4.1096	2.8	(1,1,-1)
23.19	3.8359	29.6	(0,1,-2)
24.26	3.6694	31.8	(0,2,0)
24.29	3.6650	2.4	(1,1,2)
24.29	3.6637	26.5	(0,2,1)
26.64	3.3458	13.8	(0,0,3)
27.25	3.2728	4.9	(0,1,3)
27.32	3.2645	3.1	(1,1,-2)
27.33	3.2636	50.7	(0,2,-1)
27.43	3.2515	2.2	(0,2,2)
28.24	3.1600	6.2	(1,2,0)
28.72	3.1085	60.4	(2,0,0)
30.10	2.9694	22.7	(2,0,1)
30.34	2.9463	23.7	(1,0,3)
30.88	2.8961	6.4	(1,1,3)
31.04	2.8813	7.1	(1,2,2)
31.25	2.8623	21.1	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.05553

eV/atom

Energy/atom

-7.03257

eV/atom

Energy above Hull

0.1363

eV/atom

Uncorrected Energy

-6.2049

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.6409

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.3243

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.6138

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7337

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqej aaadznpt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047865

Reference Citation

The crystal structure and related material properties of MgNi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1047865, 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_MgNi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21703800
_cell_length_b   7.45856400
_cell_length_c   10.20131081
_cell_angle_alpha   79.71816948
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi3P3O13
_chemical_formula_sum   'Mg2 Ni6 P6 O26'
_cell_volume   465.44040788
_cell_formula_units_Z   2
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  0.75000000  0.36420500  0.16989300  1.0
  Mg  Mg1  1  0.25000000  0.63579500  0.83010700  1.0
  Ni  Ni2  1  0.25000000  0.63972800  0.20074700  1.0
  Ni  Ni3  1  0.75000000  0.36027200  0.79925300  1.0
  Ni  Ni4  1  0.25000000  0.23744400  0.43559700  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.75000000  0.76255600  0.56440300  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.79077600  0.48842800  1.0
  P  P9  1  0.75000000  0.20922400  0.51157200  1.0
  P  P10  1  0.25000000  0.26365300  0.76302800  1.0
  P  P11  1  0.75000000  0.73634700  0.23697200  1.0
  P  P12  1  0.75000000  0.68220200  0.88640600  1.0
  P  P13  1  0.25000000  0.31779800  0.11359400  1.0
  O  O14  1  0.75000000  0.62579400  0.74608100  1.0
  O  O15  1  0.56202100  0.24602500  0.40919100  1.0
  O  O16  1  0.25000000  0.20355100  0.62962200  1.0
  O  O17  1  0.53728400  0.78663300  0.89694000  1.0
  O  O18  1  0.75000000  0.35117300  0.60354900  1.0
  O  O19  1  0.75000000  0.12381900  0.90425100  1.0
  O  O20  1  0.25000000  0.64882700  0.39645100  1.0
  O  O21  1  0.03728400  0.21336700  0.10306000  1.0
  O  O22  1  0.25000000  0.98104800  0.40301200  1.0
  O  O23  1  0.75000000  0.01895200  0.59698800  1.0
  O  O24  1  0.06305500  0.39254400  0.78911000  1.0
  O  O25  1  0.25000000  0.87618100  0.09574900  1.0
  O  O26  1  0.56305500  0.60745600  0.21089000  1.0
  O  O27  1  0.75000000  0.49181900  0.97571900  1.0
  O  O28  1  0.75000000  0.79644900  0.37037800  1.0
  O  O29  1  0.46271600  0.21336700  0.10306000  1.0
  O  O30  1  0.93797900  0.24602500  0.40919100  1.0
  O  O31  1  0.43797900  0.75397500  0.59080900  1.0
  O  O32  1  0.43694500  0.39254400  0.78911000  1.0
  O  O33  1  0.25000000  0.37420600  0.25391900  1.0
  O  O34  1  0.75000000  0.91018000  0.12690800  1.0
  O  O35  1  0.25000000  0.08982000  0.87309200  1.0
  O  O36  1  0.93694500  0.60745600  0.21089000  1.0
  O  O37  1  0.96271600  0.78663300  0.89694000  1.0
  O  O38  1  0.06202100  0.75397500  0.59080900  1.0
  O  O39  1  0.25000000  0.50818100  0.02428100  1.0

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