Li2NiP2O7

High-Entropy Materials HEA

MP-ID: mp-801636 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2NiP2O7

MP-ID

mp-801636

Elements

Sites

Density

3.0966

g/cm³

Volume

264.39

Å³

Cell a

5.1149

Cell b

7.0458

Cell c

8.6760

α Angle

113.57

β Angle

90.43

γ Angle

110.52

Space Group

P-1

Point Group

-1

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
11.30	7.8332	29.1	(0,0,1)
14.29	6.1962	79.8	(0,1,-1)
14.87	5.9580	100.0	(0,1,0)
18.96	4.6810	5.0	(1,-1,0)
20.23	4.3899	9.5	(1,0,-1)
20.41	4.3508	7.8	(1,-1,1)
21.12	4.2064	1.3	(0,1,-2)
22.29	3.9876	1.8	(0,1,1)
22.70	3.9166	3.6	(0,0,2)
23.63	3.7658	57.7	(1,0,1)
23.72	3.7518	2.2	(1,-1,-1)
26.97	3.3064	24.0	(1,0,-2)
26.97	3.3063	12.6	(1,-2,1)
27.07	3.2945	4.4	(0,2,-1)
27.14	3.2860	3.0	(1,-1,2)
28.29	3.1541	7.2	(1,1,0)
28.82	3.0981	10.4	(0,2,-2)
29.66	3.0119	31.3	(1,1,-2)
30.00	2.9790	7.6	(0,2,0)
30.02	2.9769	2.5	(1,-2,2)
30.92	2.8918	3.5	(0,1,-3)
32.11	2.7872	8.8	(1,0,2)
32.30	2.7713	1.6	(0,1,2)
34.09	2.6302	3.2	(1,1,1)

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Energy Properties

Formation Energy/atom

1.14352

eV/atom

Energy/atom

-3.44520

eV/atom

Energy above Hull

3.6555

eV/atom

Uncorrected Energy

-3.1395

eV/atom

Volume/atom

11.02

Å³

c/a Ratio

1.6962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.2082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.941%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9528

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.605

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpwe aaabwbpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801636

Reference Citation

The crystal structure and related material properties of Li2NiP2O7 were obtained from the Materials Project database (MP-ID: mp-801636, 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_Li2NiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11491500
_cell_length_b   7.04579467
_cell_length_c   8.67596031
_cell_angle_alpha   113.57369674
_cell_angle_beta   90.43398402
_cell_angle_gamma   110.51826478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NiP2O7
_chemical_formula_sum   'Li4 Ni2 P4 O14'
_cell_volume   264.39039595
_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
  Li  Li0  1  0.06528500  0.29321400  0.00852600  1.0
  Li  Li1  1  0.32241100  0.11154700  0.74905500  1.0
  Li  Li2  1  0.67758900  0.88845300  0.25094500  1.0
  Li  Li3  1  0.93471500  0.70678600  0.99147400  1.0
  Ni  Ni4  1  0.14501600  0.48306800  0.33414000  1.0
  Ni  Ni5  1  0.85498400  0.51693200  0.66586000  1.0
  P  P6  1  0.25314300  0.85499100  0.39554700  1.0
  P  P7  1  0.48046900  0.55239500  0.14090600  1.0
  P  P8  1  0.51953100  0.44760500  0.85909400  1.0
  P  P9  1  0.74685700  0.14500900  0.60445300  1.0
  O  O10  1  0.99787300  0.84672900  0.43369200  1.0
  O  O11  1  0.43847800  0.58516100  0.55143800  1.0
  O  O12  1  0.15501000  0.88037000  0.25898700  1.0
  O  O13  1  0.19942700  0.37858000  0.85273300  1.0
  O  O14  1  0.30540400  0.63514300  0.98801600  1.0
  O  O15  1  0.45652600  0.16815000  0.31499900  1.0
  O  O16  1  0.64915000  0.30252200  0.84697800  1.0
  O  O17  1  0.35085000  0.69747800  0.15302200  1.0
  O  O18  1  0.54347400  0.83185000  0.68500100  1.0
  O  O19  1  0.69459600  0.36485700  0.01198400  1.0
  O  O20  1  0.80057300  0.62142000  0.14726700  1.0
  O  O21  1  0.84499000  0.11963000  0.74101300  1.0
  O  O22  1  0.56152200  0.41483900  0.44856200  1.0
  O  O23  1  0.00212700  0.15327100  0.56630800  1.0

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