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Mn2Fe3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-764918 · Space group: R3 (#146)

Basic Information

Formula
Mn2Fe3Ni(PO4)6
MP-ID
mp-764918
Elements
5
Sites
36
Density
3.3102
g/cm³
Volume
454.45
ų
Cell a
8.5818
Å
Cell b
8.5818
Å
Cell c
8.5818
Å
α Angle
60.75
°
β Angle
60.75
°
γ Angle
60.75
°
Space Group
R3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.47 4.3393 100.0 (1,0,-1)
20.70 4.2903 15.0 (2,1,1)
24.16 3.6833 39.4 (1,0,2)
24.16 3.6833 78.7 (2,1,0)
25.18 3.5363 16.2 (2,0,0)
29.27 3.0509 11.8 (2,2,0)
31.79 2.8149 5.9 (1,0,-2)
31.79 2.8149 11.9 (2,0,-1)
32.67 2.7413 4.3 (2,1,-1)
32.97 2.7165 86.1 (3,2,1)
35.84 2.5053 47.9 (2,-1,-1)
35.98 2.4958 1.8 (1,0,3)
35.98 2.4958 3.5 (3,1,0)
36.41 2.4678 1.1 (3,3,2)
38.31 2.3496 1.7 (3,2,0)
41.63 2.1697 2.1 (2,0,-2)
42.12 2.1452 10.2 (4,2,2)
43.70 2.0715 1.9 (3,1,-1)
44.00 2.0581 1.7 (4,2,1)
44.23 2.0476 5.0 (4,3,2)
44.55 2.0339 4.8 (1,1,4)
44.55 2.0339 3.5 (4,1,1)
47.27 1.9230 11.5 (3,1,4)
47.27 1.9230 23.0 (4,3,1)
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Energy Properties

Formation Energy/atom
-2.26075
eV/atom
Energy/atom
-7.83737
eV/atom
Energy above Hull
0.0701
eV/atom
Uncorrected Energy
-7.0281
eV/atom
Volume/atom
12.62
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
24.0376
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.052890
μB/ų

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
1.0361
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6144
J/mol·K
Ω Parameter
0.7517
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.956%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7070
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.272
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6438
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-764918
Reference Citation

The crystal structure and related material properties of Mn2Fe3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-764918, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Mn2Fe3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58175481
_cell_length_b   8.58175481
_cell_length_c   8.58175546
_cell_angle_alpha   60.74852137
_cell_angle_beta   60.74852137
_cell_angle_gamma   60.74852039
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Fe3Ni(PO4)6
_chemical_formula_sum   'Mn2 Fe3 Ni1 P6 O24'
_cell_volume   454.45073529
_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  0.00091600  0.00091600  0.00091600  1.0
  Mn  Mn1  1  0.50034100  0.50034100  0.50034100  1.0
  Fe  Fe2  1  0.85467200  0.85467200  0.85467200  1.0
  Fe  Fe3  1  0.64619400  0.64619400  0.64619400  1.0
  Fe  Fe4  1  0.35450800  0.35450800  0.35450800  1.0
  Ni  Ni5  1  0.14343500  0.14343500  0.14343500  1.0
  P  P6  1  0.95445300  0.24991300  0.54534300  1.0
  P  P7  1  0.54534300  0.95445300  0.24991300  1.0
  P  P8  1  0.24991300  0.54534300  0.95445300  1.0
  P  P9  1  0.75037200  0.45419500  0.04598100  1.0
  P  P10  1  0.45419500  0.04598100  0.75037200  1.0
  P  P11  1  0.04598100  0.75037200  0.45419500  1.0
  O  O12  1  0.89128700  0.68077500  0.49675600  1.0
  O  O13  1  0.68077500  0.49675600  0.89128700  1.0
  O  O14  1  0.94097800  0.09029700  0.74358200  1.0
  O  O15  1  0.49675600  0.89128700  0.68077500  1.0
  O  O16  1  0.98744200  0.18495100  0.39288500  1.0
  O  O17  1  0.75641400  0.40965300  0.56402900  1.0
  O  O18  1  0.74358200  0.94097800  0.09029700  1.0
  O  O19  1  0.56402900  0.75641400  0.40965300  1.0
  O  O20  1  0.81905900  0.60887400  0.00412900  1.0
  O  O21  1  0.40965300  0.56402900  0.75641400  1.0
  O  O22  1  0.90849400  0.25723900  0.05820800  1.0
  O  O23  1  0.60887400  0.00412900  0.81905900  1.0
  O  O24  1  0.39288500  0.98744200  0.18495100  1.0
  O  O25  1  0.09029700  0.74358200  0.94097800  1.0
  O  O26  1  0.59044300  0.44078800  0.24269900  1.0
  O  O27  1  0.18495100  0.39288500  0.98744200  1.0
  O  O28  1  0.44078800  0.24269900  0.59044300  1.0
  O  O29  1  0.25723900  0.05820800  0.90849400  1.0
  O  O30  1  0.24269900  0.59044300  0.44078800  1.0
  O  O31  1  0.00412900  0.81905900  0.60887400  1.0
  O  O32  1  0.50407000  0.10983100  0.31679800  1.0
  O  O33  1  0.05820800  0.90849400  0.25723900  1.0
  O  O34  1  0.31679800  0.50407000  0.10983100  1.0
  O  O35  1  0.10983100  0.31679800  0.50407000  1.0
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