LiNi(PO3)4

High-Entropy Materials HEA

MP-ID: mp-859115 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiNi(PO3)4

MP-ID

mp-859115

Elements

Sites

Density

2.7182

g/cm³

Volume

466.15

Å³

Cell a

8.9130

Cell b

8.9130

Cell c

9.5571

α Angle

58.16

β Angle

58.16

γ Angle

48.88

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
13.39	6.6127	22.4	(1,1,0)
13.75	6.4418	5.6	(1,0,0)
15.17	5.8390	4.3	(1,0,1)
18.57	4.7783	37.5	(1,1,2)
20.36	4.3617	44.9	(2,1,1)
22.84	3.8943	66.1	(0,0,2)
23.09	3.8519	11.9	(2,2,2)
23.11	3.8481	46.4	(1,0,2)
23.24	3.8275	11.8	(2,1,2)
23.51	3.7841	27.4	(2,1,0)
24.13	3.6880	1.8	(1,-1,0)
26.75	3.3332	7.4	(1,-1,1)
26.80	3.3265	100.0	(2,0,1)
26.97	3.3063	19.2	(2,2,0)
29.98	2.9809	1.1	(1,0,-2)
30.57	2.9244	12.2	(2,1,3)
30.99	2.8858	3.3	(2,1,-1)
32.76	2.7337	20.8	(1,1,-2)
33.09	2.7069	25.9	(3,1,1)
33.13	2.7044	37.3	(3,3,2)
33.46	2.6778	2.2	(1,-1,2)
33.64	2.6639	6.5	(3,1,2)
36.07	2.4898	2.1	(3,2,0)
37.20	2.4172	14.3	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.35187

eV/atom

Energy/atom

-7.28112

eV/atom

Energy above Hull

0.0730

eV/atom

Uncorrected Energy

-6.6820

eV/atom

Volume/atom

12.95

Å³

c/a Ratio

1.0723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012870

μB/Å³

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

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

0.2626

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7510

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxbwy aaadzlwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-859115

Reference Citation

The crystal structure and related material properties of LiNi(PO3)4 were obtained from the Materials Project database (MP-ID: mp-859115, 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_LiNi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91297445
_cell_length_b   8.91297445
_cell_length_c   9.55714149
_cell_angle_alpha   58.15737685
_cell_angle_beta   58.15737685
_cell_angle_gamma   48.88458979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi(PO3)4
_chemical_formula_sum   'Li2 Ni2 P8 O24'
_cell_volume   466.14841064
_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  0.29804800  0.70195200  0.25000000  1.0
  Li  Li1  1  0.70195200  0.29804800  0.75000000  1.0
  Ni  Ni2  1  0.87748400  0.12251600  0.25000000  1.0
  Ni  Ni3  1  0.12251600  0.87748400  0.75000000  1.0
  P  P4  1  0.69623400  0.02622100  0.67608700  1.0
  P  P5  1  0.57425000  0.70592600  0.86429000  1.0
  P  P6  1  0.29407400  0.42575000  0.63571000  1.0
  P  P7  1  0.97377900  0.30376600  0.82391300  1.0
  P  P8  1  0.02622100  0.69623400  0.17608700  1.0
  P  P9  1  0.70592600  0.57425000  0.36429000  1.0
  P  P10  1  0.42575000  0.29407400  0.13571000  1.0
  P  P11  1  0.30376600  0.97377900  0.32391300  1.0
  O  O12  1  0.66123200  0.84083600  0.82121800  1.0
  O  O13  1  0.97760000  0.25106800  0.99907300  1.0
  O  O14  1  0.46973200  0.22448600  0.72970200  1.0
  O  O15  1  0.17172600  0.59976300  0.71322300  1.0
  O  O16  1  0.40023700  0.82827400  0.78677700  1.0
  O  O17  1  0.77551400  0.53026800  0.77029800  1.0
  O  O18  1  0.74893200  0.02240000  0.50092700  1.0
  O  O19  1  0.15916400  0.33876800  0.67878200  1.0
  O  O20  1  0.38490500  0.47780500  0.44450800  1.0
  O  O21  1  0.47780500  0.38490500  0.94450800  1.0
  O  O22  1  0.16466500  0.97137200  0.28233800  1.0
  O  O23  1  0.97137200  0.16466500  0.78233800  1.0
  O  O24  1  0.02862800  0.83533500  0.21766200  1.0
  O  O25  1  0.83533500  0.02862800  0.71766200  1.0
  O  O26  1  0.52219500  0.61509500  0.05549200  1.0
  O  O27  1  0.61509500  0.52219500  0.55549200  1.0
  O  O28  1  0.84083600  0.66123200  0.32121800  1.0
  O  O29  1  0.25106800  0.97760000  0.49907300  1.0
  O  O30  1  0.22448600  0.46973200  0.22970200  1.0
  O  O31  1  0.59976300  0.17172600  0.21322300  1.0
  O  O32  1  0.82827400  0.40023700  0.28677700  1.0
  O  O33  1  0.53026800  0.77551400  0.27029800  1.0
  O  O34  1  0.02240000  0.74893200  0.00092700  1.0
  O  O35  1  0.33876800  0.15916400  0.17878200  1.0

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