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FeNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-754558 · Space group: P2_1/m (#11)

Basic Information

Formula
FeNi(PO4)2
MP-ID
mp-754558
Elements
4
Sites
24
Density
3.6066
g/cm³
Volume
280.38
ų
Cell a
5.8447
Å
Cell b
4.8350
Å
Cell c
9.9218
Å
α Angle
89.81
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.88 4.9609 99.2 (0,0,2)
20.41 4.3521 64.2 (0,1,1)
20.46 4.3406 53.0 (0,1,-1)
23.52 3.7822 28.8 (1,0,2)
23.89 3.7255 2.8 (1,1,0)
25.52 3.4907 67.6 (1,1,1)
25.56 3.4847 64.5 (1,1,-1)
25.69 3.4683 7.1 (0,1,2)
25.77 3.4567 8.6 (0,1,-2)
29.96 2.9827 13.0 (1,1,2)
30.03 2.9753 10.4 (1,1,-2)
30.59 2.9224 100.0 (2,0,0)
32.76 2.7340 9.7 (0,1,3)
32.86 2.7255 8.3 (0,1,-3)
35.66 2.5180 4.3 (2,0,2)
36.27 2.4765 67.3 (1,1,3)
36.37 2.4701 73.2 (1,1,-3)
37.05 2.4262 20.6 (2,1,1)
37.09 2.4241 15.8 (2,1,-1)
37.19 2.4175 1.4 (0,2,0)
38.29 2.3506 10.0 (0,2,1)
38.35 2.3469 10.3 (0,2,-1)
39.47 2.2833 13.0 (1,0,4)
40.36 2.2348 8.9 (2,1,2)
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Energy Properties

Formation Energy/atom
-2.11816
eV/atom
Energy/atom
-7.50689
eV/atom
Energy above Hull
0.0790
eV/atom
Uncorrected Energy
-6.6491
eV/atom
Volume/atom
11.68
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.0038
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.042810
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
0.9831
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1734
J/mol·K
Ω Parameter
0.8078
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.677%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6713
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7091
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754558
Reference Citation

The crystal structure and related material properties of FeNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-754558, 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_FeNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84471300
_cell_length_b   4.83496200
_cell_length_c   9.92182828
_cell_angle_alpha   89.80700850
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi(PO4)2
_chemical_formula_sum   'Fe2 Ni2 P4 O16'
_cell_volume   280.37901023
_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
  Fe  Fe0  1  0.75000000  0.03376700  0.72695200  1.0
  Fe  Fe1  1  0.25000000  0.96623300  0.27304800  1.0
  Ni  Ni2  1  0.25000000  0.54331000  0.77388800  1.0
  Ni  Ni3  1  0.75000000  0.45669000  0.22611200  1.0
  P  P4  1  0.75000000  0.58519300  0.90647800  1.0
  P  P5  1  0.25000000  0.08239800  0.59781500  1.0
  P  P6  1  0.75000000  0.91760200  0.40218500  1.0
  P  P7  1  0.25000000  0.41480700  0.09352200  1.0
  O  O8  1  0.25000000  0.33828800  0.94432800  1.0
  O  O9  1  0.75000000  0.27394600  0.88553900  1.0
  O  O10  1  0.95246300  0.73581800  0.83034300  1.0
  O  O11  1  0.54753700  0.73581800  0.83034300  1.0
  O  O12  1  0.04357100  0.22436000  0.67148600  1.0
  O  O13  1  0.45642900  0.22436000  0.67148600  1.0
  O  O14  1  0.25000000  0.76683800  0.60926300  1.0
  O  O15  1  0.75000000  0.84267200  0.55264700  1.0
  O  O16  1  0.25000000  0.15732800  0.44735300  1.0
  O  O17  1  0.75000000  0.23316200  0.39073700  1.0
  O  O18  1  0.95642900  0.77564000  0.32851400  1.0
  O  O19  1  0.54357100  0.77564000  0.32851400  1.0
  O  O20  1  0.45246300  0.26418200  0.16965700  1.0
  O  O21  1  0.04753700  0.26418200  0.16965700  1.0
  O  O22  1  0.25000000  0.72605400  0.11446100  1.0
  O  O23  1  0.75000000  0.66171200  0.05567200  1.0
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