LiTi2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-787252 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiTi2(PO4)3

MP-ID

mp-787252

Elements

Sites

Density

2.8046

g/cm³

Volume

917.94

Å³

Cell a

8.3677

Cell b

8.9654

Cell c

14.4978

α Angle

105.47

β Angle

90.27

γ Angle

117.65

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.70	7.5668	100.0	(0,1,0)
12.79	6.9188	36.9	(1,0,-1)
14.49	6.1145	59.9	(1,-1,-1)
19.85	4.4737	2.1	(1,1,-1)
19.90	4.4609	82.1	(1,-2,1)
21.19	4.1935	21.7	(1,0,-3)
21.28	4.1761	12.1	(1,-1,3)
23.11	3.8482	49.6	(1,1,1)
23.11	3.8480	34.9	(1,-2,-1)
23.12	3.8464	20.1	(0,2,-2)
23.51	3.7834	74.1	(0,2,0)
24.27	3.6677	49.0	(1,-1,-3)
24.29	3.6638	18.4	(2,0,0)
24.33	3.6590	46.0	(2,-2,0)
24.33	3.6585	14.7	(1,0,3)
24.36	3.6541	1.1	(1,-2,3)
24.88	3.5787	29.6	(0,1,-4)
24.93	3.5720	8.9	(2,-1,2)
29.21	3.0573	37.6	(2,-2,-2)
29.25	3.0536	14.7	(0,2,-4)
30.17	2.9621	2.6	(1,2,-1)
30.22	2.9572	1.4	(1,-3,1)
31.57	2.8336	14.0	(0,1,4)
31.66	2.8262	11.5	(2,-3,2)

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Energy Properties

Formation Energy/atom

0.49797

eV/atom

Energy/atom

-4.68657

eV/atom

Energy above Hull

3.5162

eV/atom

Uncorrected Energy

-4.5792

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.7326

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9830

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017410

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.0404

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.572%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8297

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabsuoy aaacerzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-787252

Reference Citation

The crystal structure and related material properties of LiTi2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-787252, 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_LiTi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36769000
_cell_length_b   8.96536648
_cell_length_c   14.49782608
_cell_angle_alpha   105.46501568
_cell_angle_beta   90.27387246
_cell_angle_gamma   117.65073155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi2(PO4)3
_chemical_formula_sum   'Li4 Ti8 P12 O48'
_cell_volume   917.94033649
_cell_formula_units_Z   4
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  0.70130000  0.38722800  0.37170400  1.0
  Li  Li1  1  0.57667700  0.81189500  0.16038100  1.0
  Li  Li2  1  0.42332300  0.18810500  0.83961900  1.0
  Li  Li3  1  0.29870000  0.61277200  0.62829600  1.0
  Ti  Ti4  1  0.07772100  0.29130900  0.07167200  1.0
  Ti  Ti5  1  0.17621200  0.70956000  0.17143300  1.0
  Ti  Ti6  1  0.57237000  0.28569500  0.57312000  1.0
  Ti  Ti7  1  0.31335600  0.28604100  0.32618500  1.0
  Ti  Ti8  1  0.68664400  0.71395900  0.67381500  1.0
  Ti  Ti9  1  0.82378800  0.29044000  0.82856700  1.0
  Ti  Ti10  1  0.42763000  0.71430500  0.42688000  1.0
  Ti  Ti11  1  0.92227900  0.70869100  0.92832800  1.0
  P  P12  1  0.79862600  0.78450800  0.23273000  1.0
  P  P13  1  0.30457800  0.78518600  0.73132600  1.0
  P  P14  1  0.09085400  0.49726000  0.37423800  1.0
  P  P15  1  0.41601300  0.50340700  0.12425300  1.0
  P  P16  1  0.26683200  0.78652300  0.98153500  1.0
  P  P17  1  0.76197600  0.78087300  0.48415500  1.0
  P  P18  1  0.23802400  0.21912700  0.51584500  1.0
  P  P19  1  0.73316800  0.21347700  0.01846500  1.0
  P  P20  1  0.58398700  0.49659300  0.87574700  1.0
  P  P21  1  0.90914600  0.50274000  0.62576200  1.0
  P  P22  1  0.20137400  0.21549200  0.76727000  1.0
  P  P23  1  0.69542200  0.21481400  0.26867400  1.0
  O  O24  1  0.92298600  0.70499600  0.24487800  1.0
  O  O25  1  0.14098900  0.73670700  0.08061600  1.0
  O  O26  1  0.89158000  0.38274500  0.26388200  1.0
  O  O27  1  0.82118100  0.38611500  0.43946700  1.0
  O  O28  1  0.68980600  0.79757700  0.31278300  1.0
  O  O29  1  0.18472800  0.78973200  0.81345800  1.0
  O  O30  1  0.98746100  0.01241200  0.13309000  1.0
  O  O31  1  0.48466200  0.01127800  0.63277600  1.0
  O  O32  1  0.22200100  0.66089600  0.26649300  1.0
  O  O33  1  0.41586100  0.68345300  0.11318600  1.0
  O  O34  1  0.65615200  0.83443000  0.44463300  1.0
  O  O35  1  0.18063400  0.86011600  0.93591300  1.0
  O  O36  1  0.77805600  0.37458500  0.60189300  1.0
  O  O37  1  0.27576000  0.37984400  0.10154100  1.0
  O  O38  1  0.09709400  0.32061700  0.38918200  1.0
  O  O39  1  0.44315300  0.72072300  0.73758800  1.0
  O  O40  1  0.62382100  0.72818800  0.58404900  1.0
  O  O41  1  0.29501100  0.34206400  0.22894500  1.0
  O  O42  1  0.71047100  0.58126100  0.49756300  1.0
  O  O43  1  0.20597900  0.58394000  0.99594500  1.0
  O  O44  1  0.68455000  0.61788200  0.05230700  1.0
  O  O45  1  0.40295700  0.37242600  0.76235000  1.0
  O  O46  1  0.04235900  0.97738000  0.41428300  1.0
  O  O47  1  0.54906000  0.98193300  0.91158200  1.0
  O  O48  1  0.45094000  0.01806700  0.08841800  1.0
  O  O49  1  0.95764100  0.02262000  0.58571700  1.0
  O  O50  1  0.59704300  0.62757400  0.23765000  1.0
  O  O51  1  0.31545000  0.38211800  0.94769300  1.0
  O  O52  1  0.79402100  0.41606000  0.00405500  1.0
  O  O53  1  0.28952900  0.41873900  0.50243700  1.0
  O  O54  1  0.70498900  0.65793600  0.77105500  1.0
  O  O55  1  0.37617900  0.27181200  0.41595100  1.0
  O  O56  1  0.55684700  0.27927700  0.26241200  1.0
  O  O57  1  0.90290600  0.67938300  0.61081800  1.0
  O  O58  1  0.22194400  0.62541500  0.39810700  1.0
  O  O59  1  0.72424000  0.62015600  0.89845900  1.0
  O  O60  1  0.34384800  0.16557000  0.55536700  1.0
  O  O61  1  0.81936600  0.13988400  0.06408700  1.0
  O  O62  1  0.58413900  0.31654700  0.88681400  1.0
  O  O63  1  0.77799900  0.33910400  0.73350700  1.0
  O  O64  1  0.51533800  0.98872200  0.36722400  1.0
  O  O65  1  0.01253900  0.98758800  0.86691000  1.0
  O  O66  1  0.31019400  0.20242300  0.68721700  1.0
  O  O67  1  0.81527200  0.21026800  0.18654200  1.0
  O  O68  1  0.17881900  0.61388500  0.56053300  1.0
  O  O69  1  0.10842000  0.61725500  0.73611800  1.0
  O  O70  1  0.85901100  0.26329300  0.91938400  1.0
  O  O71  1  0.07701400  0.29500400  0.75512200  1.0

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