LiTi3P3O13

High-Entropy Materials HEA

MP-ID: mp-1012865 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

LiTi3P3O13

MP-ID

mp-1012865

Elements

Sites

Density

2.9560

g/cm³

Volume

507.21

Å³

Cell a

6.3880

Cell b

7.6538

Cell c

10.5142

α Angle

80.63

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.52	10.3740	22.0	(0,0,1)
13.33	6.6414	29.5	(0,1,1)
15.60	5.6812	13.5	(0,1,-1)
16.30	5.4394	69.5	(1,0,1)
17.09	5.1870	28.0	(0,0,2)
18.19	4.8771	35.5	(1,1,0)
19.12	4.6428	100.0	(0,1,2)
19.28	4.6040	3.0	(1,1,1)
20.93	4.2452	19.2	(1,1,-1)
22.08	4.0267	1.7	(1,0,2)
22.32	3.9836	37.2	(0,1,-2)
23.56	3.7758	62.5	(0,2,0)
23.69	3.7556	29.8	(1,1,2)
23.73	3.7497	18.1	(0,2,1)
25.76	3.4580	25.6	(0,0,3)
26.40	3.3759	67.7	(0,2,-1)
26.55	3.3578	11.4	(0,1,3)
27.44	3.2505	2.8	(1,2,0)
27.58	3.2338	3.2	(1,2,1)
27.93	3.1940	69.3	(2,0,0)
29.26	3.0526	23.4	(2,0,1)
29.37	3.0410	38.4	(1,0,3)
30.07	2.9722	3.0	(1,1,3)
30.12	2.9666	56.7	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.98740

eV/atom

Energy/atom

-8.29567

eV/atom

Energy above Hull

0.0608

eV/atom

Uncorrected Energy

-7.8491

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.6459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.650

Element Family

Metalloid-Nonmetal

Solute Fraction

0.350

Interstitial Fraction

0.150

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9989

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3051

J/mol·K

Ω Parameter

0.0389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8508

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzvih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1012865

Reference Citation

The crystal structure and related material properties of LiTi3P3O13 were obtained from the Materials Project database (MP-ID: mp-1012865, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiTi3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38797900
_cell_length_b   7.65376100
_cell_length_c   10.51423691
_cell_angle_alpha   80.63180220
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3P3O13
_chemical_formula_sum   'Li2 Ti6 P6 O26'
_cell_volume   507.20652199
_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  0.75000000  0.39652000  0.13768700  1.0
  Li  Li1  1  0.25000000  0.60348000  0.86231300  1.0
  Ti  Ti2  1  0.25000000  0.64152400  0.19550600  1.0
  Ti  Ti3  1  0.75000000  0.35847600  0.80449400  1.0
  Ti  Ti4  1  0.25000000  0.21382400  0.44340700  1.0
  Ti  Ti5  1  0.50000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.75000000  0.78617600  0.55659300  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  P  P8  1  0.25000000  0.77889300  0.48372700  1.0
  P  P9  1  0.75000000  0.22110700  0.51627300  1.0
  P  P10  1  0.25000000  0.26965000  0.76630700  1.0
  P  P11  1  0.75000000  0.73035000  0.23369300  1.0
  P  P12  1  0.75000000  0.69297600  0.87882100  1.0
  P  P13  1  0.25000000  0.30702400  0.12117900  1.0
  O  O14  1  0.75000000  0.65181800  0.73763400  1.0
  O  O15  1  0.55410100  0.25901100  0.43187100  1.0
  O  O16  1  0.25000000  0.22186600  0.62998800  1.0
  O  O17  1  0.54805600  0.79236600  0.90421400  1.0
  O  O18  1  0.75000000  0.33370300  0.62396700  1.0
  O  O19  1  0.75000000  0.13699200  0.90254700  1.0
  O  O20  1  0.25000000  0.66629700  0.37603300  1.0
  O  O21  1  0.04805600  0.20763400  0.09578600  1.0
  O  O22  1  0.25000000  0.98047700  0.41982000  1.0
  O  O23  1  0.75000000  0.01952300  0.58018000  1.0
  O  O24  1  0.06034100  0.38334700  0.79289800  1.0
  O  O25  1  0.25000000  0.86300800  0.09745300  1.0
  O  O26  1  0.56034100  0.61665300  0.20710200  1.0
  O  O27  1  0.75000000  0.50065200  0.95522400  1.0
  O  O28  1  0.75000000  0.77813400  0.37001200  1.0
  O  O29  1  0.45194400  0.20763400  0.09578600  1.0
  O  O30  1  0.94589900  0.25901100  0.43187100  1.0
  O  O31  1  0.44589900  0.74098900  0.56812900  1.0
  O  O32  1  0.43965900  0.38334700  0.79289800  1.0
  O  O33  1  0.25000000  0.34818200  0.26236600  1.0
  O  O34  1  0.75000000  0.90579000  0.13128000  1.0
  O  O35  1  0.25000000  0.09421000  0.86872000  1.0
  O  O36  1  0.93965900  0.61665300  0.20710200  1.0
  O  O37  1  0.95194400  0.79236600  0.90421400  1.0
  O  O38  1  0.05410100  0.74098900  0.56812900  1.0
  O  O39  1  0.25000000  0.49934800  0.04477600  1.0

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