Li2Nb2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-776371 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2Nb2(PO4)3

MP-ID

mp-776371

Elements

Sites

Density

3.1620

g/cm³

Volume

509.00

Å³

Cell a

8.9011

Cell b

8.9011

Cell c

8.8973

α Angle

60.39

β Angle

60.39

γ Angle

62.12

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

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
13.86	6.3906	31.0	(1,0,1)
14.22	6.2283	7.3	(1,1,0)
19.33	4.5926	24.4	(1,-1,0)
19.85	4.4733	84.1	(1,0,-1)
19.96	4.4485	42.3	(1,1,2)
19.96	4.4475	100.0	(2,1,1)
22.96	3.8739	41.4	(2,0,1)
23.29	3.8197	35.7	(1,0,2)
23.51	3.7836	39.0	(2,1,0)
27.92	3.1953	69.2	(2,0,2)
28.67	3.1142	25.7	(2,2,0)
30.06	2.9732	5.6	(2,-1,0)
30.66	2.9159	5.9	(2,0,-1)
30.91	2.8926	8.1	(1,0,-2)
31.39	2.8497	1.3	(1,-1,2)
31.54	2.8363	21.1	(3,1,2)
31.70	2.8222	20.7	(2,1,3)
32.04	2.7931	16.2	(3,2,1)
34.12	2.6280	32.0	(2,-1,-1)
34.19	2.6227	22.3	(3,0,1)
34.80	2.5781	21.5	(1,0,3)
34.81	2.5775	20.2	(3,1,0)
35.01	2.5633	2.5	(3,2,3)
35.04	2.5609	16.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-2.69272

eV/atom

Energy/atom

-7.93706

eV/atom

Energy above Hull

0.1120

eV/atom

Uncorrected Energy

-7.5032

eV/atom

Volume/atom

13.39

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011790

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

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.4179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.490%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9042

smaller = more stable mixing

VEC

3.947

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.862

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkft aaadzxzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776371

Reference Citation

The crystal structure and related material properties of Li2Nb2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-776371, 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

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Raw CIF Data

# generated using pymatgen
data_Li2Nb2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90114052
_cell_length_b   8.90114052
_cell_length_c   8.89733165
_cell_angle_alpha   60.38625803
_cell_angle_beta   60.38625803
_cell_angle_gamma   62.12256033
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Nb2(PO4)3
_chemical_formula_sum   'Li4 Nb4 P6 O24'
_cell_volume   508.99794935
_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  0.32262600  0.18490000  0.54805300  1.0
  Li  Li1  1  0.81510000  0.67737400  0.95194700  1.0
  Li  Li2  1  0.18490000  0.32262600  0.04805300  1.0
  Li  Li3  1  0.67737400  0.81510000  0.45194700  1.0
  Nb  Nb4  1  0.86041500  0.36066200  0.85796900  1.0
  Nb  Nb5  1  0.63933800  0.13958500  0.64203100  1.0
  Nb  Nb6  1  0.36066200  0.86041500  0.35796900  1.0
  Nb  Nb7  1  0.13958500  0.63933800  0.14203100  1.0
  P  P8  1  0.53415600  0.46584400  0.25000000  1.0
  P  P9  1  0.46584400  0.53415600  0.75000000  1.0
  P  P10  1  0.24328000  0.04724300  0.96307100  1.0
  P  P11  1  0.95275700  0.75672000  0.53692900  1.0
  P  P12  1  0.04724300  0.24328000  0.46307100  1.0
  P  P13  1  0.75672000  0.95275700  0.03692900  1.0
  O  O14  1  0.49899600  0.37371200  0.70227000  1.0
  O  O15  1  0.88616200  0.18846900  0.51138900  1.0
  O  O16  1  0.71597700  0.45621700  0.08689000  1.0
  O  O17  1  0.69824100  0.96793900  0.89095000  1.0
  O  O18  1  0.37371200  0.49899600  0.20227000  1.0
  O  O19  1  0.54378300  0.28402300  0.41311000  1.0
  O  O20  1  0.08756800  0.22972900  0.94511800  1.0
  O  O21  1  0.39641600  0.07028300  0.77091700  1.0
  O  O22  1  0.77027100  0.91243200  0.55488200  1.0
  O  O23  1  0.03206100  0.30175900  0.60905000  1.0
  O  O24  1  0.07028300  0.39641600  0.27091700  1.0
  O  O25  1  0.81153100  0.11383800  0.98861100  1.0
  O  O26  1  0.18846900  0.88616200  0.01138900  1.0
  O  O27  1  0.92971700  0.60358400  0.72908300  1.0
  O  O28  1  0.96793900  0.69824100  0.39095000  1.0
  O  O29  1  0.22972900  0.08756800  0.44511800  1.0
  O  O30  1  0.60358400  0.92971700  0.22908300  1.0
  O  O31  1  0.91243200  0.77027100  0.05488200  1.0
  O  O32  1  0.45621700  0.71597700  0.58689000  1.0
  O  O33  1  0.62628800  0.50100400  0.79773000  1.0
  O  O34  1  0.30175900  0.03206100  0.10905000  1.0
  O  O35  1  0.28402300  0.54378300  0.91311000  1.0
  O  O36  1  0.11383800  0.81153100  0.48861100  1.0
  O  O37  1  0.50100400  0.62628800  0.29773000  1.0

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