Li6Fe3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-771187 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Fe3Ni(PO4)6

MP-ID

mp-771187

Elements

Sites

Density

2.9737

g/cm³

Volume

467.78

Å³

Cell a

8.5698

Cell b

8.6165

Cell c

8.6225

α Angle

61.70

β Angle

61.68

γ Angle

61.85

Space Group

Point Group

Crystal System

Triclinic

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
12.38	7.1508	1.3	(1,0,0)
12.77	6.9302	1.1	(1,1,1)
14.34	6.1746	52.3	(0,1,1)
14.38	6.1602	28.2	(1,0,1)
14.42	6.1425	28.0	(1,1,0)
20.09	4.4200	60.2	(0,1,-1)
20.11	4.4160	51.3	(1,-1,0)
20.15	4.4064	52.0	(1,0,-1)
20.62	4.3081	100.0	(1,1,2)
20.63	4.3049	100.0	(1,2,1)
20.74	4.2825	96.8	(2,1,1)
23.84	3.7331	84.0	(0,2,1)
23.85	3.7303	84.9	(0,1,2)
23.86	3.7296	85.7	(1,0,2)
23.90	3.7236	88.2	(1,2,0)
23.95	3.7153	86.0	(2,0,1)
24.01	3.7066	84.1	(2,1,0)
25.71	3.4651	12.0	(2,2,2)
28.92	3.0873	59.7	(0,2,2)
28.99	3.0801	52.7	(2,0,2)
29.07	3.0713	52.0	(2,2,0)
31.20	2.8669	16.1	(0,2,-1)
31.20	2.8668	16.4	(1,-2,0)
31.21	2.8656	15.3	(0,1,-2)

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Energy Properties

Formation Energy/atom

-2.41032

eV/atom

Energy/atom

-7.25751

eV/atom

Energy above Hull

0.0587

eV/atom

Uncorrected Energy

-6.6126

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

1.0061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.8347

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6619

J/mol·K

Ω Parameter

0.2826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9397

smaller = more stable mixing

VEC

4.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzjma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771187

Reference Citation

The crystal structure and related material properties of Li6Fe3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-771187, 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_Li6Fe3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56982600
_cell_length_b   8.61649862
_cell_length_c   8.62246275
_cell_angle_alpha   61.70081561
_cell_angle_beta   61.67502352
_cell_angle_gamma   61.84759922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Fe3Ni(PO4)6
_chemical_formula_sum   'Li6 Fe3 Ni1 P6 O24'
_cell_volume   467.77815086
_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
  Li  Li0  1  0.98013300  0.01120800  0.99889800  1.0
  Li  Li1  1  0.24584800  0.65078100  0.85223500  1.0
  Li  Li2  1  0.51949200  0.50492700  0.48948300  1.0
  Li  Li3  1  0.78023700  0.34168100  0.15308500  1.0
  Li  Li4  1  0.33786800  0.15511800  0.77895700  1.0
  Li  Li5  1  0.15721400  0.78207100  0.34028000  1.0
  Fe  Fe6  1  0.85498000  0.86074200  0.85315400  1.0
  Fe  Fe7  1  0.64538600  0.64706000  0.63985200  1.0
  Fe  Fe8  1  0.35408600  0.35218100  0.35455100  1.0
  Ni  Ni9  1  0.14490200  0.14638500  0.14697100  1.0
  P  P10  1  0.94914100  0.54691400  0.24969400  1.0
  P  P11  1  0.54766700  0.25040700  0.94940600  1.0
  P  P12  1  0.25050800  0.95073500  0.54359400  1.0
  P  P13  1  0.74948900  0.04271200  0.45619700  1.0
  P  P14  1  0.45424500  0.74882900  0.03761600  1.0
  P  P15  1  0.04518700  0.46128300  0.75097100  1.0
  O  O16  1  0.87626800  0.51523900  0.69659100  1.0
  O  O17  1  0.68411600  0.88643800  0.49543200  1.0
  O  O18  1  0.95124200  0.73083800  0.08140200  1.0
  O  O19  1  0.47090900  0.69213200  0.88397600  1.0
  O  O20  1  0.75738900  0.57532600  0.40572800  1.0
  O  O21  1  0.96917500  0.38988700  0.19656200  1.0
  O  O22  1  0.73841700  0.09260700  0.93199000  1.0
  O  O23  1  0.55839600  0.41727100  0.76349800  1.0
  O  O24  1  0.40452400  0.75534500  0.57433500  1.0
  O  O25  1  0.80401500  0.00670900  0.61796000  1.0
  O  O26  1  0.91304400  0.05317200  0.26756100  1.0
  O  O27  1  0.62892500  0.78972500  0.99266800  1.0
  O  O28  1  0.38805300  0.19736400  0.97239700  1.0
  O  O29  1  0.09519200  0.93145000  0.73917900  1.0
  O  O30  1  0.19452600  0.97275900  0.38899600  1.0
  O  O31  1  0.59584400  0.23883800  0.42733100  1.0
  O  O32  1  0.42732100  0.59496800  0.23371300  1.0
  O  O33  1  0.27061700  0.91676300  0.05333300  1.0
  O  O34  1  0.03408200  0.61847700  0.79886000  1.0
  O  O35  1  0.23766400  0.42500100  0.59342400  1.0
  O  O36  1  0.50946500  0.30763300  0.11216000  1.0
  O  O37  1  0.05083100  0.27358500  0.91409600  1.0
  O  O38  1  0.31131600  0.11100000  0.50455900  1.0
  O  O39  1  0.11228400  0.50343800  0.31030700  1.0

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