Na2Li4Ti3Al(PO4)6

High-Entropy Materials HEA

MP-ID: mp-769069 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Na2Li4Ti3Al(PO4)6

MP-ID

mp-769069

Elements

Sites

Density

2.8159

g/cm³

Volume

480.11

Å³

Cell a

8.7641

Cell b

8.7804

Cell c

8.7818

α Angle

60.31

β Angle

60.13

γ Angle

60.19

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
12.30	7.1939	1.6	(0,1,0)
14.24	6.2208	10.4	(1,0,1)
14.25	6.2147	8.4	(1,1,0)
14.26	6.2092	21.2	(0,1,1)
20.13	4.4113	40.6	(0,1,-1)
20.19	4.3985	36.3	(1,-1,0)
20.21	4.3949	35.9	(1,0,-1)
20.22	4.3908	33.3	(1,1,2)
20.23	4.3901	34.8	(1,2,1)
20.27	4.3821	28.1	(2,1,1)
23.67	3.7586	100.0	(1,-1,1)
23.69	3.7557	1.1	(1,0,2)
23.69	3.7550	80.4	(1,1,-1)
23.70	3.7539	3.3	(1,2,0)
23.74	3.7482	75.2	(0,2,1)
23.75	3.7468	94.0	(0,1,2)
23.78	3.7414	77.4	(2,1,2)
23.80	3.7391	95.9	(2,2,1)
24.75	3.5969	5.3	(0,2,0)
24.76	3.5954	7.7	(0,0,2)
24.85	3.5836	18.7	(2,0,0)
24.89	3.5769	5.1	(2,2,2)
28.70	3.1104	26.0	(2,0,2)
28.73	3.1073	25.5	(2,2,0)

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Energy Properties

Formation Energy/atom

-2.84034

eV/atom

Energy/atom

-7.56521

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-7.1530

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006250

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

1.2576

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4557

J/mol·K

Ω Parameter

0.0688

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.754%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9750

smaller = more stable mixing

VEC

3.675

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.590

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7019

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacespq aaaefjbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769069

Reference Citation

The crystal structure and related material properties of Na2Li4Ti3Al(PO4)6 were obtained from the Materials Project database (MP-ID: mp-769069, 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_Na2Li4Ti3Al(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76411700
_cell_length_b   8.78035286
_cell_length_c   8.78179651
_cell_angle_alpha   60.31344166
_cell_angle_beta   60.12736045
_cell_angle_gamma   60.18779261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Li4Ti3Al(PO4)6
_chemical_formula_sum   'Na2 Li4 Ti3 Al1 P6 O24'
_cell_volume   480.11103015
_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
  Na  Na0  1  0.98770700  0.99112400  0.00113200  1.0
  Na  Na1  1  0.50410700  0.50129300  0.50933900  1.0
  Li  Li2  1  0.74674500  0.34699900  0.15833900  1.0
  Li  Li3  1  0.25216000  0.65798400  0.84916700  1.0
  Li  Li4  1  0.25153100  0.84752600  0.24105600  1.0
  Li  Li5  1  0.25162700  0.24026700  0.66034100  1.0
  Ti  Ti6  1  0.93068100  0.35458400  0.36283600  1.0
  Ti  Ti7  1  0.56555800  0.13869300  0.14697300  1.0
  Ti  Ti8  1  0.05425200  0.65052100  0.64800400  1.0
  Al  Al9  1  0.44913800  0.85043500  0.84855000  1.0
  P  P10  1  0.74715400  0.46014800  0.75254400  1.0
  P  P11  1  0.74464800  0.74690100  0.04320200  1.0
  P  P12  1  0.74572500  0.04179500  0.46251400  1.0
  P  P13  1  0.25243900  0.95999700  0.54806500  1.0
  P  P14  1  0.24611300  0.24083700  0.96358400  1.0
  P  P15  1  0.25794600  0.54410900  0.23982700  1.0
  O  O16  1  0.93245200  0.70258200  0.88423100  1.0
  O  O17  1  0.93228400  0.88633300  0.48152100  1.0
  O  O18  1  0.93328400  0.48503200  0.69985600  1.0
  O  O19  1  0.74523700  0.28426500  0.92823900  1.0
  O  O20  1  0.74806300  0.43571600  0.59037900  1.0
  O  O21  1  0.57259000  0.62866900  0.79572200  1.0
  O  O22  1  0.73828400  0.90735300  0.07574900  1.0
  O  O23  1  0.74258900  0.56900100  0.21651900  1.0
  O  O24  1  0.74165800  0.23051400  0.43894800  1.0
  O  O25  1  0.42541000  0.98753800  0.37977800  1.0
  O  O26  1  0.26578200  0.92948500  0.73405100  1.0
  O  O27  1  0.41505500  0.21246300  0.99713400  1.0
  O  O28  1  0.57178300  0.79927600  0.99759700  1.0
  O  O29  1  0.74479500  0.07153500  0.27325100  1.0
  O  O30  1  0.57160600  0.00176100  0.62742500  1.0
  O  O31  1  0.24466700  0.77078700  0.58113600  1.0
  O  O32  1  0.24234900  0.40332500  0.77443700  1.0
  O  O33  1  0.26373800  0.07013800  0.93333200  1.0
  O  O34  1  0.43765400  0.37734900  0.20969000  1.0
  O  O35  1  0.24536500  0.58055800  0.40361900  1.0
  O  O36  1  0.26829800  0.72876300  0.07051600  1.0
  O  O37  1  0.08707600  0.51278500  0.26926700  1.0
  O  O38  1  0.07824900  0.12741000  0.52297300  1.0
  O  O39  1  0.06419600  0.27515000  0.12815600  1.0

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