LiNi3P2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685439 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiNi3P2

MP-ID

mp-685439

Elements

Sites

Density

5.6491

g/cm³

Volume

1,008.11

Å³

Cell a

7.1998

Cell b

8.9888

Cell c

15.5772

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.36	7.7886	10.4	(0,0,2)
11.37	7.7856	10.2	(0,1,1)
11.37	7.7855	10.7	(0,1,-1)
13.55	6.5354	6.7	(1,0,1)
15.77	5.6194	4.3	(1,1,0)
16.77	5.2869	9.7	(1,0,2)
16.77	5.2860	10.1	(1,1,-1)
19.48	4.5571	2.4	(1,1,2)
19.48	4.5571	2.2	(1,1,-2)
19.75	4.4962	49.1	(0,1,3)
19.75	4.4961	46.6	(0,1,-3)
19.75	4.4944	48.0	(0,2,0)
21.10	4.2114	2.2	(1,0,3)
22.84	3.8943	20.4	(0,0,4)
22.84	3.8928	19.1	(0,2,2)
22.84	3.8928	21.3	(0,2,-2)
23.33	3.8136	3.4	(1,1,3)
23.33	3.8136	6.0	(1,1,-3)
23.33	3.8126	5.0	(1,2,0)
24.03	3.7033	1.6	(1,2,1)
24.03	3.7032	2.1	(1,2,-1)
24.73	3.5999	11.6	(2,0,0)
26.01	3.4253	4.8	(1,0,4)
26.02	3.4243	3.9	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.64257

eV/atom

Energy/atom

-10.03190

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-5.6210

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5465

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1925

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4080

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.654

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (1)

aaaebimu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685439

Reference Citation

The crystal structure and related material properties of LiNi3P2 were obtained from the Materials Project database (MP-ID: mp-685439, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiNi3P2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19974900
_cell_length_b   8.98882700
_cell_length_c   15.57716500
_cell_angle_alpha   89.99937839
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi3P2
_chemical_formula_sum   'Li14 Ni42 P28'
_cell_volume   1008.11203248
_cell_formula_units_Z   14
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  0.24357000  0.50008800  0.83408700  1.0
  Li  Li1  1  0.75643000  0.50008800  0.83408700  1.0
  Li  Li2  1  0.50000000  0.32941700  0.55160200  1.0
  Li  Li3  1  0.00000000  0.00842000  0.88791200  1.0
  Li  Li4  1  0.50000000  0.99882600  0.66853600  1.0
  Li  Li5  1  0.00000000  0.00025800  0.66379400  1.0
  Li  Li6  1  0.25352900  0.99858600  0.33411300  1.0
  Li  Li7  1  0.74647100  0.99858600  0.33411300  1.0
  Li  Li8  1  0.50000000  0.83230900  0.05006500  1.0
  Li  Li9  1  0.00000000  0.66069600  0.55737200  1.0
  Li  Li10  1  0.00000000  0.51021500  0.38860300  1.0
  Li  Li11  1  0.50000000  0.49871700  0.16769400  1.0
  Li  Li12  1  0.00000000  0.49958900  0.16706600  1.0
  Li  Li13  1  0.50000000  0.16373200  0.06033100  1.0
  Ni  Ni14  1  0.25828500  0.80179900  0.91760200  1.0
  Ni  Ni15  1  0.74171500  0.80179900  0.91760200  1.0
  Ni  Ni16  1  0.50000000  0.75650000  0.80496600  1.0
  Ni  Ni17  1  0.00000000  0.75857900  0.80455500  1.0
  Ni  Ni18  1  0.24603200  0.47527500  0.64095800  1.0
  Ni  Ni19  1  0.75396800  0.47527500  0.64095800  1.0
  Ni  Ni20  1  0.00000000  0.41526900  0.97491800  1.0
  Ni  Ni21  1  0.50000000  0.41138300  0.97811700  1.0
  Ni  Ni22  1  0.50000000  0.32573900  0.71924800  1.0
  Ni  Ni23  1  0.00000000  0.32782700  0.71531500  1.0
  Ni  Ni24  1  0.00000000  0.35221700  0.53849300  1.0
  Ni  Ni25  1  0.25554500  0.29943200  0.41893800  1.0
  Ni  Ni26  1  0.74445500  0.29943200  0.41893800  1.0
  Ni  Ni27  1  0.00000000  0.25891900  0.30703400  1.0
  Ni  Ni28  1  0.50000000  0.25390300  0.30610900  1.0
  Ni  Ni29  1  0.24287300  0.22358500  0.94142500  1.0
  Ni  Ni30  1  0.75712700  0.22358500  0.94142500  1.0
  Ni  Ni31  1  0.25021900  0.15575000  0.78575900  1.0
  Ni  Ni32  1  0.74978100  0.15575000  0.78575900  1.0
  Ni  Ni33  1  0.25126400  0.09832800  0.52967100  1.0
  Ni  Ni34  1  0.74873600  0.09832800  0.52967100  1.0
  Ni  Ni35  1  0.50000000  0.01924400  0.90411600  1.0
  Ni  Ni36  1  0.24703500  0.97764400  0.14192800  1.0
  Ni  Ni37  1  0.75296500  0.97764400  0.14192800  1.0
  Ni  Ni38  1  0.50000000  0.90753200  0.47684000  1.0
  Ni  Ni39  1  0.00000000  0.91482300  0.47749500  1.0
  Ni  Ni40  1  0.50000000  0.82697600  0.21625200  1.0
  Ni  Ni41  1  0.00000000  0.82775900  0.21731400  1.0
  Ni  Ni42  1  0.00000000  0.83901600  0.04071200  1.0
  Ni  Ni43  1  0.25381900  0.74279400  0.68496600  1.0
  Ni  Ni44  1  0.74618100  0.74279400  0.68496600  1.0
  Ni  Ni45  1  0.25098600  0.72449300  0.43937500  1.0
  Ni  Ni46  1  0.74901400  0.72449300  0.43937500  1.0
  Ni  Ni47  1  0.25028000  0.65522800  0.28410300  1.0
  Ni  Ni48  1  0.74972000  0.65522800  0.28410300  1.0
  Ni  Ni49  1  0.50000000  0.64632600  0.56183700  1.0
  Ni  Ni50  1  0.24654400  0.59997400  0.02855800  1.0
  Ni  Ni51  1  0.75345600  0.59997400  0.02855800  1.0
  Ni  Ni52  1  0.50000000  0.51339200  0.39237000  1.0
  Ni  Ni53  1  0.24919000  0.24408500  0.18655500  1.0
  Ni  Ni54  1  0.75081000  0.24408500  0.18655500  1.0
  Ni  Ni55  1  0.00000000  0.15444400  0.06285600  1.0
  P  P56  1  0.50000000  0.64325300  0.93669600  1.0
  P  P57  1  0.00000000  0.65555900  0.93810000  1.0
  P  P58  1  0.50000000  0.57865900  0.70409400  1.0
  P  P59  1  0.00000000  0.58263600  0.70832600  1.0
  P  P60  1  0.25745800  0.50272300  0.49928000  1.0
  P  P61  1  0.74254200  0.50272300  0.49928000  1.0
  P  P62  1  0.50000000  0.26431000  0.85823300  1.0
  P  P63  1  0.00000000  0.27315300  0.85302100  1.0
  P  P64  1  0.24969200  0.22551200  0.65009900  1.0
  P  P65  1  0.75030800  0.22551200  0.65009900  1.0
  P  P66  1  0.50000000  0.14167500  0.43744100  1.0
  P  P67  1  0.00000000  0.15554100  0.44078300  1.0
  P  P68  1  0.50000000  0.07870200  0.20749700  1.0
  P  P69  1  0.00000000  0.08528300  0.20725500  1.0
  P  P70  1  0.24336400  0.00091700  0.00158800  1.0
  P  P71  1  0.75663600  0.00091700  0.00158800  1.0
  P  P72  1  0.25258600  0.91080300  0.78826600  1.0
  P  P73  1  0.74741400  0.91080300  0.78826600  1.0
  P  P74  1  0.25179100  0.85969200  0.56113100  1.0
  P  P75  1  0.74820900  0.85969200  0.56113100  1.0
  P  P76  1  0.50000000  0.76395800  0.35346000  1.0
  P  P77  1  0.00000000  0.77280100  0.35582400  1.0
  P  P78  1  0.24737000  0.72747600  0.14885800  1.0
  P  P79  1  0.75263000  0.72747600  0.14885800  1.0
  P  P80  1  0.25324200  0.41072100  0.28960900  1.0
  P  P81  1  0.74675800  0.41072100  0.28960900  1.0
  P  P82  1  0.24566900  0.36131600  0.06200700  1.0
  P  P83  1  0.75433100  0.36131600  0.06200700  1.0

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