Li6Ni3Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-1176986 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6Ni3Sb(PO4)6

MP-ID

mp-1176986

Elements

Sites

Density

3.1921

g/cm³

Volume

473.03

Å³

Cell a

8.6529

Cell b

8.7149

Cell c

8.7234

α Angle

60.74

β Angle

60.64

γ Angle

60.86

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
12.31	7.1900	11.5	(0,1,0)
12.33	7.1815	8.6	(0,0,1)
12.41	7.1318	18.7	(1,0,0)
12.54	7.0603	10.1	(1,1,1)
14.28	6.2003	55.7	(0,1,1)
14.32	6.1872	28.5	(1,0,1)
14.37	6.1638	36.3	(1,1,0)
20.14	4.4085	68.3	(0,1,-1)
20.19	4.3985	60.5	(1,-1,0)
20.25	4.3862	61.0	(1,0,-1)
20.36	4.3610	100.0	(1,1,2)
20.39	4.3566	97.2	(1,2,1)
20.53	4.3262	96.6	(2,1,1)
23.69	3.7563	3.5	(1,-1,1)
23.76	3.7454	2.2	(1,-1,-1)
23.76	3.7444	30.4	(0,2,1)
23.77	3.7435	1.4	(1,1,-1)
23.77	3.7434	31.6	(1,0,2)
23.79	3.7408	72.5	(0,1,2)
23.82	3.7354	77.0	(1,2,0)
23.91	3.7222	73.9	(2,0,1)
23.96	3.7143	3.8	(1,2,2)
23.98	3.7109	31.4	(2,1,0)
24.05	3.7006	4.1	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.34579

eV/atom

Energy/atom

-6.94996

eV/atom

Energy above Hull

0.0788

eV/atom

Uncorrected Energy

-6.3472

eV/atom

Volume/atom

11.83

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6619

J/mol·K

Ω Parameter

0.2362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.426%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9314

smaller = more stable mixing

VEC

4.175

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.302

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176986

Reference Citation

The crystal structure and related material properties of Li6Ni3Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-1176986, 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_Li6Ni3Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65289300
_cell_length_b   8.71491797
_cell_length_c   8.72341629
_cell_angle_alpha   60.74342362
_cell_angle_beta   60.64363970
_cell_angle_gamma   60.86465228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Ni3Sb(PO4)6
_chemical_formula_sum   'Li6 Ni3 Sb1 P6 O24'
_cell_volume   473.02729226
_cell_formula_units_Z   1
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  0.02904700  0.02079300  0.00776800  1.0
  Li  Li1  1  0.74163000  0.15918400  0.35044300  1.0
  Li  Li2  1  0.47423000  0.49671300  0.48319900  1.0
  Li  Li3  1  0.30683600  0.84837200  0.63850000  1.0
  Li  Li4  1  0.64448000  0.31196400  0.83937000  1.0
  Li  Li5  1  0.84122900  0.64199000  0.31151400  1.0
  Ni  Ni6  1  0.14199700  0.14771900  0.14271700  1.0
  Ni  Ni7  1  0.35564800  0.35647000  0.35198300  1.0
  Ni  Ni8  1  0.64540500  0.64961200  0.64887200  1.0
  Sb  Sb9  1  0.85452200  0.85152700  0.85384100  1.0
  P  P10  1  0.04973900  0.74743200  0.44606900  1.0
  P  P11  1  0.44775700  0.04826600  0.74638400  1.0
  P  P12  1  0.74675400  0.44906000  0.04518800  1.0
  P  P13  1  0.24606700  0.54096100  0.95625400  1.0
  P  P14  1  0.54588600  0.96199100  0.24812300  1.0
  P  P15  1  0.95336000  0.24390100  0.53541200  1.0
  O  O16  1  0.13848200  0.24926900  0.50481600  1.0
  O  O17  1  0.26618000  0.52384500  0.12705000  1.0
  O  O18  1  0.05511700  0.91670900  0.26624500  1.0
  O  O19  1  0.55436600  0.11971600  0.27209600  1.0
  O  O20  1  0.23379900  0.58755100  0.44058000  1.0
  O  O21  1  0.00626300  0.80996600  0.61120700  1.0
  O  O22  1  0.26030000  0.08186100  0.90083200  1.0
  O  O23  1  0.47076600  0.22165300  0.57309200  1.0
  O  O24  1  0.58981200  0.44298700  0.23471600  1.0
  O  O25  1  0.17958500  0.39444400  0.98550400  1.0
  O  O26  1  0.10060500  0.75146500  0.89597200  1.0
  O  O27  1  0.38769700  0.01218800  0.18707000  1.0
  O  O28  1  0.61006200  0.99555600  0.81866400  1.0
  O  O29  1  0.90227500  0.25869400  0.07268600  1.0
  O  O30  1  0.81582300  0.60912100  0.00023300  1.0
  O  O31  1  0.42058000  0.54809600  0.77556700  1.0
  O  O32  1  0.54833600  0.78012300  0.42072700  1.0
  O  O33  1  0.75263100  0.89406300  0.09879600  1.0
  O  O34  1  0.95525500  0.18790600  0.39387300  1.0
  O  O35  1  0.78011600  0.42271100  0.55017900  1.0
  O  O36  1  0.47388400  0.88719700  0.70003500  1.0
  O  O37  1  0.89589100  0.09896200  0.74694000  1.0
  O  O38  1  0.69077300  0.48265800  0.88841200  1.0
  O  O39  1  0.88681200  0.69630400  0.48007100  1.0

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