MnNi3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775024 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MnNi3(PO4)4

MP-ID

mp-775024

Elements

Sites

Density

3.6749

g/cm³

Volume

276.04

Å³

Cell a

5.8148

Cell b

4.7897

Cell c

9.9114

α Angle

89.82

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
17.90	4.9557	97.6	(0,0,2)
20.57	4.3179	48.6	(0,1,1)
20.62	4.3072	56.1	(0,1,-1)
23.59	3.7717	28.5	(1,0,2)
24.07	3.6970	3.7	(1,1,0)
25.70	3.4666	68.4	(1,1,1)
25.74	3.4611	71.8	(1,1,-1)
25.83	3.4495	9.8	(0,1,2)
25.91	3.4386	7.2	(0,1,-2)
30.12	2.9667	13.5	(1,1,2)
30.20	2.9598	13.2	(1,1,-2)
30.75	2.9074	100.0	(2,0,0)
32.88	2.7236	7.0	(0,1,3)
32.99	2.7156	7.4	(0,1,-3)
35.81	2.5077	4.6	(2,0,2)
36.43	2.4665	74.0	(1,1,3)
36.52	2.4605	71.6	(1,1,-3)
37.29	2.4117	16.2	(2,1,1)
37.32	2.4098	19.0	(2,1,-1)
38.65	2.3295	8.9	(0,2,1)
38.71	2.3262	8.8	(0,2,-1)
39.53	2.2795	13.5	(1,0,4)
40.58	2.2231	6.0	(2,1,2)
40.64	2.2202	9.1	(2,1,-2)

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Energy Properties

Formation Energy/atom

-2.06343

eV/atom

Energy/atom

-7.36891

eV/atom

Energy above Hull

0.0796

eV/atom

Uncorrected Energy

-6.5238

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

1.7045

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0428

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025510

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

0.7800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6878

smaller = more stable mixing

VEC

5.042

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabziyi aaacztov aaadrnsm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775024

Reference Citation

The crystal structure and related material properties of MnNi3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775024, 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_MnNi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81482700
_cell_length_b   4.78972300
_cell_length_c   9.91137759
_cell_angle_alpha   89.81874822
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi3(PO4)4
_chemical_formula_sum   'Mn1 Ni3 P4 O16'
_cell_volume   276.04446595
_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  0.50000000  0.96137900  0.72579200  1.0
  Ni  Ni1  1  0.00000000  0.03745900  0.27317800  1.0
  Ni  Ni2  1  0.00000000  0.45831700  0.77105800  1.0
  Ni  Ni3  1  0.50000000  0.54005900  0.22938600  1.0
  P  P4  1  0.50000000  0.09203000  0.40778800  1.0
  P  P5  1  0.50000000  0.40329500  0.90555400  1.0
  P  P6  1  0.00000000  0.59379500  0.09451900  1.0
  P  P7  1  0.00000000  0.91627100  0.59197900  1.0
  O  O8  1  0.50000000  0.17069200  0.56013500  1.0
  O  O9  1  0.29374800  0.23810200  0.33428100  1.0
  O  O10  1  0.70625200  0.23810200  0.33428100  1.0
  O  O11  1  0.00000000  0.23082200  0.60733300  1.0
  O  O12  1  0.00000000  0.27579500  0.11204300  1.0
  O  O13  1  0.29696000  0.25073100  0.82905100  1.0
  O  O14  1  0.70304000  0.25073100  0.82905100  1.0
  O  O15  1  0.50000000  0.33841300  0.05490200  1.0
  O  O16  1  0.00000000  0.66110400  0.94359600  1.0
  O  O17  1  0.79473100  0.73992200  0.16919300  1.0
  O  O18  1  0.20526900  0.73992200  0.16919300  1.0
  O  O19  1  0.50000000  0.72121900  0.88130800  1.0
  O  O20  1  0.50000000  0.77519200  0.39328200  1.0
  O  O21  1  0.79166000  0.77032900  0.66920900  1.0
  O  O22  1  0.20834000  0.77032900  0.66920900  1.0
  O  O23  1  0.00000000  0.82599100  0.44468400  1.0

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