Li8Fe7Ni(PO4)12

High-Entropy Materials HEA

MP-ID: mp-780776 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li8Fe7Ni(PO4)12

MP-ID

mp-780776

Elements

Sites

Density

2.9044

g/cm³

Volume

940.39

Å³

Cell a

8.6880

Cell b

8.8223

Cell c

12.2690

α Angle

89.87

β Angle

89.97

γ Angle

89.96

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
14.44	6.1345	18.5	(0,0,2)
16.02	5.5326	15.1	(1,1,1)
16.03	5.5278	15.8	(1,-1,-1)
16.05	5.5237	17.5	(1,1,-1)
16.05	5.5226	17.3	(1,-1,1)
20.13	4.4111	66.8	(0,2,0)
20.36	4.3624	84.1	(1,1,2)
20.37	4.3592	83.2	(1,-1,-2)
20.40	4.3540	82.5	(1,-1,2)
20.40	4.3537	83.1	(1,1,-2)
20.44	4.3440	83.8	(2,0,0)
21.39	4.1540	6.9	(0,2,1)
21.42	4.1480	7.3	(0,2,-1)
22.81	3.8982	49.0	(2,1,0)
22.82	3.8962	50.5	(2,-1,0)
23.73	3.7489	24.6	(1,2,1)
23.75	3.7465	26.3	(1,-2,-1)
23.77	3.7439	26.4	(1,2,-1)
23.77	3.7426	24.9	(1,-2,1)
23.94	3.7168	26.5	(2,1,1)
23.96	3.7139	27.4	(2,-1,-1)
23.96	3.7136	27.7	(2,1,-1)
23.97	3.7129	26.7	(2,-1,1)
24.05	3.7010	100.0	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-2.36854

eV/atom

Energy/atom

-7.40577

eV/atom

Energy above Hull

0.0334

eV/atom

Uncorrected Energy

-6.7307

eV/atom

Volume/atom

12.37

Å³

c/a Ratio

1.4122

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

42.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.044660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.158

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1063

J/mol·K

Ω Parameter

0.3236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8735

smaller = more stable mixing

VEC

4.289

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedusj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780776

Reference Citation

The crystal structure and related material properties of Li8Fe7Ni(PO4)12 were obtained from the Materials Project database (MP-ID: mp-780776, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li8Fe7Ni(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68802000
_cell_length_b   8.82226197
_cell_length_c   12.26899168
_cell_angle_alpha   89.86989584
_cell_angle_beta   89.96682456
_cell_angle_gamma   89.96172818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Fe7Ni(PO4)12
_chemical_formula_sum   'Li8 Fe7 Ni1 P12 O48'
_cell_volume   940.39074097
_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  0.21771400  0.72215300  0.18310800  1.0
  Li  Li1  1  0.21858200  0.77759300  0.81672100  1.0
  Li  Li2  1  0.28161000  0.22202600  0.31758400  1.0
  Li  Li3  1  0.28286200  0.27772700  0.68233900  1.0
  Li  Li4  1  0.71659800  0.72217300  0.31759700  1.0
  Li  Li5  1  0.71716500  0.77633000  0.68257700  1.0
  Li  Li6  1  0.78284400  0.22226900  0.18314000  1.0
  Li  Li7  1  0.78283500  0.27851700  0.81419600  1.0
  Fe  Fe8  1  0.24965400  0.95807800  0.61338800  1.0
  Fe  Fe9  1  0.24849800  0.54150000  0.38681800  1.0
  Fe  Fe10  1  0.25053500  0.04096500  0.11342600  1.0
  Fe  Fe11  1  0.25082800  0.45813200  0.88725400  1.0
  Fe  Fe12  1  0.75038600  0.54061000  0.11216300  1.0
  Fe  Fe13  1  0.74955200  0.95942000  0.88619100  1.0
  Fe  Fe14  1  0.74951800  0.04061500  0.38671100  1.0
  Ni  Ni15  1  0.74892700  0.46052400  0.61408000  1.0
  P  P16  1  0.03884800  0.25127200  0.50056000  1.0
  P  P17  1  0.46012700  0.74985900  0.99995700  1.0
  P  P18  1  0.53960100  0.25000300  0.99989700  1.0
  P  P19  1  0.96125200  0.74971000  0.50008500  1.0
  P  P20  1  0.10608500  0.39273000  0.14642500  1.0
  P  P21  1  0.10621900  0.10709300  0.85325200  1.0
  P  P22  1  0.39552400  0.60785500  0.64656700  1.0
  P  P23  1  0.39416100  0.89278600  0.35352100  1.0
  P  P24  1  0.60539600  0.10857000  0.64677400  1.0
  P  P25  1  0.60558800  0.39193200  0.35257900  1.0
  P  P26  1  0.89396300  0.60727600  0.85300500  1.0
  P  P27  1  0.89401900  0.89228600  0.14637500  1.0
  O  O28  1  0.05700100  0.64250500  0.42927800  1.0
  O  O29  1  0.05842300  0.85623000  0.57005300  1.0
  O  O30  1  0.07281100  0.89528000  0.15522200  1.0
  O  O31  1  0.07295800  0.60405400  0.84371800  1.0
  O  O32  1  0.14678200  0.16242100  0.57928600  1.0
  O  O33  1  0.14741800  0.33864200  0.42130000  1.0
  O  O34  1  0.15648700  0.43476500  0.03091200  1.0
  O  O35  1  0.15677900  0.06517700  0.96898500  1.0
  O  O36  1  0.16235900  0.23237400  0.17945800  1.0
  O  O37  1  0.16302500  0.26699900  0.82037000  1.0
  O  O38  1  0.17356900  0.51210300  0.22676000  1.0
  O  O39  1  0.17317200  0.98715500  0.77311700  1.0
  O  O40  1  0.32677200  0.01230700  0.27367000  1.0
  O  O41  1  0.32848000  0.48734100  0.72689200  1.0
  O  O42  1  0.33800900  0.76781700  0.67909400  1.0
  O  O43  1  0.33771100  0.73220800  0.32111100  1.0
  O  O44  1  0.34392800  0.56442300  0.53115300  1.0
  O  O45  1  0.34257400  0.93446000  0.46922100  1.0
  O  O46  1  0.35124300  0.83755300  0.07852500  1.0
  O  O47  1  0.35084400  0.66238900  0.92156600  1.0
  O  O48  1  0.42627400  0.10394100  0.65449700  1.0
  O  O49  1  0.42678200  0.39442900  0.34445000  1.0
  O  O50  1  0.44240000  0.14294400  0.06974800  1.0
  O  O51  1  0.44272300  0.35731600  0.93040700  1.0
  O  O52  1  0.55794600  0.64296400  0.06946500  1.0
  O  O53  1  0.55788900  0.85647300  0.92998800  1.0
  O  O54  1  0.57284300  0.60632000  0.65690200  1.0
  O  O55  1  0.57249200  0.89537800  0.34491000  1.0
  O  O56  1  0.64885500  0.33721200  0.07857600  1.0
  O  O57  1  0.64922800  0.16291200  0.92139600  1.0
  O  O58  1  0.65607800  0.06611900  0.53064100  1.0
  O  O59  1  0.65593000  0.43954300  0.46675400  1.0
  O  O60  1  0.66296900  0.23224700  0.32048700  1.0
  O  O61  1  0.66020500  0.26673600  0.68002700  1.0
  O  O62  1  0.67157000  0.51221700  0.27204400  1.0
  O  O63  1  0.67239800  0.98725600  0.72626600  1.0
  O  O64  1  0.82723900  0.01173800  0.22677100  1.0
  O  O65  1  0.82973600  0.48708900  0.77449500  1.0
  O  O66  1  0.83727800  0.73210600  0.17905300  1.0
  O  O67  1  0.83776600  0.76816000  0.82077800  1.0
  O  O68  1  0.84331400  0.56537500  0.96903000  1.0
  O  O69  1  0.84325200  0.93420200  0.03067200  1.0
  O  O70  1  0.85276900  0.66455800  0.57893100  1.0
  O  O71  1  0.85136600  0.83690300  0.42177800  1.0
  O  O72  1  0.92752800  0.10391600  0.84450500  1.0
  O  O73  1  0.92725100  0.39611200  0.15572700  1.0
  O  O74  1  0.93954000  0.14534500  0.43037500  1.0
  O  O75  1  0.94714500  0.35427200  0.57534700  1.0

Get direct link