MnNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-773507 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnNi(PO4)2

MP-ID

mp-773507

Elements

Sites

Density

3.3648

g/cm³

Volume

449.44

Å³

Cell a

8.5595

Cell b

8.5595

Cell c

8.5595

α Angle

60.60

β Angle

60.60

γ Angle

60.60

Space Group

Point Group

Crystal System

Trigonal

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
14.57	6.0794	1.1	(1,1,0)
20.57	4.3185	93.6	(1,0,-1)
20.76	4.2794	16.6	(2,1,1)
24.26	3.6691	100.0	(2,1,0)
25.30	3.5207	14.9	(2,0,0)
29.38	3.0397	15.1	(2,2,0)
31.95	2.8016	17.3	(2,0,-1)
32.82	2.7288	4.9	(2,1,-1)
33.07	2.7090	70.0	(3,2,1)
36.02	2.4933	42.6	(2,-1,-1)
36.14	2.4857	5.0	(3,1,0)
36.48	2.4633	2.4	(3,3,2)
38.46	2.3408	1.5	(3,2,0)
41.84	2.1593	2.3	(2,0,-2)
42.24	2.1397	11.1	(4,2,2)
43.90	2.0622	2.6	(3,1,-1)
44.15	2.0515	1.4	(4,2,1)
44.34	2.0430	4.4	(4,3,2)
44.72	2.0265	3.1	(1,1,4)
44.72	2.0265	3.5	(3,3,0)
47.14	1.9278	1.2	(3,2,-1)
47.42	1.9173	11.7	(3,1,4)
47.42	1.9173	23.5	(4,3,1)
49.04	1.8578	4.4	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.15440

eV/atom

Energy/atom

-7.60080

eV/atom

Energy above Hull

0.0889

eV/atom

Uncorrected Energy

-6.7921

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.7157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.821%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7140

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.111

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuicn aaadzjfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773507

Reference Citation

The crystal structure and related material properties of MnNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-773507, 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_MnNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55945124
_cell_length_b   8.55945124
_cell_length_c   8.55945166
_cell_angle_alpha   60.60071969
_cell_angle_beta   60.60071969
_cell_angle_gamma   60.60071954
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi(PO4)2
_chemical_formula_sum   'Mn3 Ni3 P6 O24'
_cell_volume   449.44375949
_cell_formula_units_Z   3
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  0.00199400  0.00199400  0.00199400  1.0
  Mn  Mn1  1  0.85749000  0.85749000  0.85749000  1.0
  Mn  Mn2  1  0.49989200  0.49989200  0.49989200  1.0
  Ni  Ni3  1  0.35747800  0.35747800  0.35747800  1.0
  Ni  Ni4  1  0.14298700  0.14298700  0.14298700  1.0
  Ni  Ni5  1  0.64240900  0.64240900  0.64240900  1.0
  P  P6  1  0.46082100  0.74978500  0.04286500  1.0
  P  P7  1  0.74978500  0.04286500  0.46082100  1.0
  P  P8  1  0.04286500  0.46082100  0.74978500  1.0
  P  P9  1  0.95526100  0.54137800  0.24921100  1.0
  P  P10  1  0.24921100  0.95526100  0.54137800  1.0
  P  P11  1  0.54137800  0.24921100  0.95526100  1.0
  O  O12  1  0.68471900  0.89074700  0.49000500  1.0
  O  O13  1  0.89074700  0.49000500  0.68471900  1.0
  O  O14  1  0.49000500  0.68471900  0.89074700  1.0
  O  O15  1  0.26448800  0.91304200  0.05396800  1.0
  O  O16  1  0.62157800  0.81249500  0.00341700  1.0
  O  O17  1  0.44674800  0.59227700  0.24220400  1.0
  O  O18  1  0.91304200  0.05396800  0.26448800  1.0
  O  O19  1  0.59227700  0.24220400  0.44674800  1.0
  O  O20  1  0.98515100  0.38608400  0.18942800  1.0
  O  O21  1  0.24220400  0.44674800  0.59227700  1.0
  O  O22  1  0.93960000  0.74256900  0.08352500  1.0
  O  O23  1  0.18942800  0.98515100  0.38608400  1.0
  O  O24  1  0.81249500  0.00341700  0.62157800  1.0
  O  O25  1  0.05396800  0.26448800  0.91304200  1.0
  O  O26  1  0.75437500  0.56116200  0.40753800  1.0
  O  O27  1  0.00341700  0.62157800  0.81249500  1.0
  O  O28  1  0.40753700  0.75437500  0.56116200  1.0
  O  O29  1  0.08352500  0.93960000  0.74256900  1.0
  O  O30  1  0.56116200  0.40753800  0.75437500  1.0
  O  O31  1  0.38608400  0.18942800  0.98515100  1.0
  O  O32  1  0.74256900  0.08352500  0.93960000  1.0
  O  O33  1  0.51506900  0.30968500  0.10855900  1.0
  O  O34  1  0.10855900  0.51506900  0.30968500  1.0
  O  O35  1  0.30968500  0.10855900  0.51506900  1.0

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