LiNi(PO3)4

High-Entropy Materials HEA

MP-ID: mp-867629 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

LiNi(PO3)4

MP-ID

mp-867629

Elements

Sites

Density

2.6092

g/cm³

Volume

485.62

Å³

Cell a

8.7658

Cell b

7.2624

Cell c

7.6336

α Angle

87.84

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

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
11.60	7.6282	37.8	(0,0,1)
12.20	7.2573	8.0	(0,1,0)
15.40	5.7544	87.3	(1,0,1)
15.85	5.5901	53.6	(1,1,0)
16.54	5.3599	57.6	(0,1,1)
19.41	4.5728	33.8	(1,1,1)
19.96	4.4477	32.1	(1,1,-1)
20.26	4.3829	17.2	(2,0,0)
23.41	3.8003	40.3	(2,0,1)
23.72	3.7518	100.0	(2,1,0)
24.53	3.6286	5.4	(0,2,0)
25.47	3.4974	11.2	(1,0,2)
25.98	3.4300	17.8	(0,1,2)
26.59	3.3527	17.0	(1,2,0)
26.68	3.3409	41.4	(2,1,-1)
26.81	3.3258	2.7	(0,2,1)
26.81	3.3249	76.3	(0,1,-2)
27.93	3.1941	6.4	(1,1,2)
28.71	3.1096	71.0	(1,2,1)
28.72	3.1088	11.1	(1,1,-2)
29.47	3.0307	17.4	(1,2,-1)
31.08	2.8772	19.3	(2,0,2)
32.02	2.7950	8.7	(2,2,0)
32.82	2.7286	5.0	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.33297

eV/atom

Energy/atom

-7.26222

eV/atom

Energy above Hull

0.0919

eV/atom

Uncorrected Energy

-6.6631

eV/atom

Volume/atom

13.49

Å³

c/a Ratio

0.8708

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012360

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)

aaabzduu aaadztij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867629

Reference Citation

The crystal structure and related material properties of LiNi(PO3)4 were obtained from the Materials Project database (MP-ID: mp-867629, 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   8.76576100
_cell_length_b   7.26243200
_cell_length_c   7.63361481
_cell_angle_alpha   87.83683286
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi(PO3)4
_chemical_formula_sum   'Li2 Ni2 P8 O24'
_cell_volume   485.61528969
_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  0.78713400  0.78238400  0.14913700  1.0
  Li  Li1  1  0.28713400  0.21761600  0.85086300  1.0
  Ni  Ni2  1  0.01886500  0.77361300  0.66658000  1.0
  Ni  Ni3  1  0.51886500  0.22638700  0.33342000  1.0
  P  P4  1  0.37810300  0.87791500  0.56909600  1.0
  P  P5  1  0.42127200  0.84915000  0.19543000  1.0
  P  P6  1  0.60696200  0.56774600  0.61939000  1.0
  P  P7  1  0.70345700  0.42195500  0.97055300  1.0
  P  P8  1  0.20345700  0.57804500  0.02944700  1.0
  P  P9  1  0.10696200  0.43225400  0.38061000  1.0
  P  P10  1  0.92127200  0.15085000  0.80457000  1.0
  P  P11  1  0.87810300  0.12208500  0.43090400  1.0
  O  O12  1  0.91442500  0.94418100  0.84085100  1.0
  O  O13  1  0.97443600  0.95128100  0.45175300  1.0
  O  O14  1  0.23250600  0.89514500  0.67112500  1.0
  O  O15  1  0.33844800  0.79640800  0.38038400  1.0
  O  O16  1  0.47238800  0.71158700  0.66577400  1.0
  O  O17  1  0.09787200  0.62904100  0.88081400  1.0
  O  O18  1  0.30363000  0.76009100  0.06391700  1.0
  O  O19  1  0.80406800  0.58609600  0.98967400  1.0
  O  O20  1  0.75497800  0.66963600  0.59921900  1.0
  O  O21  1  0.57513200  0.76248800  0.18823300  1.0
  O  O22  1  0.05305700  0.55150200  0.52475800  1.0
  O  O23  1  0.60054100  0.43697000  0.79585000  1.0
  O  O24  1  0.10054100  0.56303000  0.20415000  1.0
  O  O25  1  0.55305700  0.44849800  0.47524200  1.0
  O  O26  1  0.07513200  0.23751200  0.81176700  1.0
  O  O27  1  0.25497800  0.33036400  0.40078100  1.0
  O  O28  1  0.30406800  0.41390400  0.01032600  1.0
  O  O29  1  0.80363000  0.23990900  0.93608300  1.0
  O  O30  1  0.59787200  0.37095900  0.11918600  1.0
  O  O31  1  0.97238800  0.28841300  0.33422600  1.0
  O  O32  1  0.83844800  0.20359200  0.61961600  1.0
  O  O33  1  0.73250600  0.10485500  0.32887500  1.0
  O  O34  1  0.47443600  0.04871900  0.54824700  1.0
  O  O35  1  0.41442500  0.05581900  0.15914900  1.0

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