Li3Ti3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-726695 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Ti3Fe(PO4)6

MP-ID

mp-726695

Elements

Sites

Density

2.8215

g/cm³

Volume

930.01

Å³

Cell a

8.6866

Cell b

8.6912

Cell c

15.0517

α Angle

106.48

β Angle

90.10

γ Angle

119.95

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
12.44	7.1131	48.2	(0,1,0)
12.48	7.0946	92.1	(1,0,-1)
14.38	6.1590	26.2	(1,-1,-1)
20.43	4.3478	42.8	(1,0,-3)
20.44	4.3455	100.0	(1,-2,1)
20.46	4.3413	27.6	(1,-1,3)
23.94	3.7169	60.4	(1,-1,-3)
23.94	3.7168	36.7	(1,-2,-1)
23.95	3.7155	70.4	(1,1,1)
23.97	3.7129	9.4	(1,0,3)
24.01	3.7069	20.5	(2,0,0)
24.01	3.7069	63.9	(2,-2,0)
24.03	3.7035	17.9	(2,-1,2)
24.04	3.7025	40.2	(0,1,-4)
25.04	3.5565	67.8	(0,2,0)
25.05	3.5543	1.6	(0,0,4)
25.10	3.5473	3.3	(2,0,-2)
25.14	3.5425	1.2	(2,-2,2)
29.00	3.0795	39.7	(2,-2,-2)
29.11	3.0676	43.2	(0,2,-4)
31.62	2.8296	14.8	(0,1,4)
31.69	2.8232	12.3	(1,2,-1)
31.70	2.8227	2.9	(1,0,-5)
31.73	2.8200	1.5	(2,0,-4)

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Energy Properties

Formation Energy/atom

0.70172

eV/atom

Energy/atom

-4.40982

eV/atom

Energy above Hull

3.5855

eV/atom

Uncorrected Energy

-3.9032

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.4012

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.162

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0808

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9855

J/mol·K

Ω Parameter

0.0589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.509%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8644

smaller = more stable mixing

VEC

4.027

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.332

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6715

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabuows

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-726695

Reference Citation

The crystal structure and related material properties of Li3Ti3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-726695, 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_Li3Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68655600
_cell_length_b   8.69115593
_cell_length_c   15.05167783
_cell_angle_alpha   106.47787433
_cell_angle_beta   90.09952752
_cell_angle_gamma   119.94936870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti3Fe(PO4)6
_chemical_formula_sum   'Li6 Ti6 Fe2 P12 O48'
_cell_volume   930.01005690
_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  0.22815200  0.87970100  0.41188300  1.0
  Li  Li1  1  0.45590500  0.17632000  0.17901600  1.0
  Li  Li2  1  0.91511600  0.85683800  0.05581300  1.0
  Li  Li3  1  0.59589500  0.87094900  0.80352600  1.0
  Li  Li4  1  0.10186400  0.30799900  0.64299500  1.0
  Li  Li5  1  0.40063500  0.84713200  0.56352600  1.0
  Ti  Ti6  1  0.07443100  0.28281300  0.06749700  1.0
  Ti  Ti7  1  0.18277000  0.72083100  0.17835100  1.0
  Ti  Ti8  1  0.58017500  0.28451900  0.56751900  1.0
  Ti  Ti9  1  0.67254400  0.70310400  0.68496300  1.0
  Ti  Ti10  1  0.31920100  0.28974600  0.32217800  1.0
  Ti  Ti11  1  0.93278600  0.71821500  0.92674700  1.0
  Fe  Fe12  1  0.44299800  0.72315500  0.42505900  1.0
  Fe  Fe13  1  0.82219500  0.28167000  0.82138900  1.0
  P  P14  1  0.81357500  0.78842900  0.23084000  1.0
  P  P15  1  0.08909500  0.50878700  0.37592900  1.0
  P  P16  1  0.76242200  0.78489600  0.48632000  1.0
  P  P17  1  0.73992500  0.21196300  0.01661400  1.0
  P  P18  1  0.31491400  0.78723600  0.73100200  1.0
  P  P19  1  0.41137900  0.49923100  0.12514700  1.0
  P  P20  1  0.58777200  0.49521700  0.87603700  1.0
  P  P21  1  0.69764400  0.21311400  0.26380000  1.0
  P  P22  1  0.26928800  0.79083500  0.98178000  1.0
  P  P23  1  0.23111300  0.20151300  0.52000200  1.0
  P  P24  1  0.91238600  0.49550200  0.62609400  1.0
  P  P25  1  0.19460800  0.20844300  0.76772900  1.0
  O  O26  1  0.80664500  0.19061400  0.18403700  1.0
  O  O27  1  0.19550000  0.57038800  0.00438100  1.0
  O  O28  1  0.26901200  0.36658700  0.10256100  1.0
  O  O29  1  0.88704800  0.43504100  0.23853500  1.0
  O  O30  1  0.25020800  0.81598100  0.06005300  1.0
  O  O31  1  0.92037400  0.96642000  0.13618400  1.0
  O  O32  1  0.35794300  0.63322600  0.14673700  1.0
  O  O33  1  0.01037000  0.80671400  0.21902100  1.0
  O  O34  1  0.82015000  0.33492400  0.45830000  1.0
  O  O35  1  0.33173500  0.20814100  0.68305100  1.0
  O  O36  1  0.14552900  0.65201800  0.28929500  1.0
  O  O37  1  0.71315600  0.58010500  0.49814900  1.0
  O  O38  1  0.58922900  0.79121300  0.48463100  1.0
  O  O39  1  0.48063800  0.02719800  0.11345900  1.0
  O  O40  1  0.78561800  0.38061300  0.59485400  1.0
  O  O41  1  0.36863900  0.42068100  0.75393800  1.0
  O  O42  1  0.02491600  0.98012800  0.39453900  1.0
  O  O43  1  0.90090700  0.19773000  0.02609600  1.0
  O  O44  1  0.72820700  0.78843500  0.57064100  1.0
  O  O45  1  0.44043100  0.98192000  0.63556000  1.0
  O  O46  1  0.34750900  0.33263300  0.21071000  1.0
  O  O47  1  0.82293900  0.59729100  0.66326200  1.0
  O  O48  1  0.50620100  0.80640300  0.72740700  1.0
  O  O49  1  0.68368400  0.65890800  0.04440500  1.0
  O  O50  1  0.32092800  0.33361800  0.96189400  1.0
  O  O51  1  0.49069700  0.18493900  0.27598400  1.0
  O  O52  1  0.16890200  0.38668500  0.35613800  1.0
  O  O53  1  0.64247000  0.66680300  0.79687000  1.0
  O  O54  1  0.57515800  0.02862500  0.36020200  1.0
  O  O55  1  0.27414800  0.18898400  0.43621700  1.0
  O  O56  1  0.09977400  0.80107200  0.97756800  1.0
  O  O57  1  0.97391300  0.00662600  0.61421100  1.0
  O  O58  1  0.62685300  0.56885500  0.25062200  1.0
  O  O59  1  0.22391300  0.65494800  0.39776100  1.0
  O  O60  1  0.52319100  0.96667200  0.88505500  1.0
  O  O61  1  0.39603700  0.19746800  0.52976100  1.0
  O  O62  1  0.27480600  0.40611400  0.50795800  1.0
  O  O63  1  0.86867000  0.32831200  0.70096200  1.0
  O  O64  1  0.69701500  0.80295800  0.31192000  1.0
  O  O65  1  0.18413800  0.68723000  0.54042800  1.0
  O  O66  1  0.00826200  0.19296000  0.76885400  1.0
  O  O67  1  0.65254600  0.37528000  0.84648700  1.0
  O  O68  1  0.07620000  0.01621900  0.86060600  1.0
  O  O69  1  0.76826000  0.19575800  0.93647000  1.0
  O  O70  1  0.14814600  0.58629000  0.73824600  1.0
  O  O71  1  0.73250600  0.62245700  0.90044200  1.0
  O  O72  1  0.80051200  0.42349700  0.00270200  1.0
  O  O73  1  0.18547800  0.79276100  0.81498400  1.0

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