Li4TiCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-760136 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4TiCu3(PO4)4

MP-ID

mp-760136

Elements

Sites

Density

3.2785

g/cm³

Volume

327.27

Å³

Cell a

5.0941

Cell b

6.3466

Cell c

10.1261

α Angle

89.98

β Angle

89.16

γ Angle

88.85

Space Group

Point Group

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
17.41	5.0925	4.4	(1,0,0)
17.52	5.0625	70.0	(0,0,2)
19.40	4.5765	98.3	(1,0,1)
19.63	4.5229	41.1	(1,0,-1)
22.16	4.0111	1.7	(1,1,0)
22.47	3.9574	4.8	(0,1,2)
22.47	3.9572	3.7	(0,1,-2)
22.61	3.9332	1.7	(1,-1,0)
23.77	3.7441	12.6	(1,1,1)
23.96	3.7144	15.5	(1,1,-1)
24.18	3.6804	13.2	(1,-1,1)
24.37	3.6524	18.8	(1,-1,-1)
24.61	3.6169	26.9	(1,0,2)
24.98	3.5642	20.5	(1,0,-2)
26.41	3.3750	1.5	(0,0,3)
28.13	3.1726	100.0	(0,2,0)
28.22	3.1618	16.3	(1,1,2)
28.55	3.1263	11.2	(1,1,-2)
28.58	3.1231	17.6	(1,-1,2)
28.90	3.0891	12.3	(1,-1,-2)
31.59	2.8325	23.5	(1,0,3)
32.03	2.7944	18.7	(1,0,-3)
32.96	2.7174	1.2	(1,2,0)
33.33	2.6884	1.9	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.38529

eV/atom

Energy/atom

-6.98022

eV/atom

Energy above Hull

0.0976

eV/atom

Uncorrected Energy

-6.5877

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

1.9878

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2601

J/mol·K

Ω Parameter

0.1362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9428

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.835

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7668

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzate aaacyrbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760136

Reference Citation

The crystal structure and related material properties of Li4TiCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-760136, 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

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Raw CIF Data

# generated using pymatgen
data_Li4TiCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09405300
_cell_length_b   6.34655711
_cell_length_c   10.12610453
_cell_angle_alpha   89.98033998
_cell_angle_beta   89.15834269
_cell_angle_gamma   88.84830254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4TiCu3(PO4)4
_chemical_formula_sum   'Li4 Ti1 Cu3 P4 O16'
_cell_volume   327.27245527
_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  0.10242200  0.96905400  0.87148800  1.0
  Li  Li1  1  0.43464100  0.98136200  0.40614400  1.0
  Li  Li2  1  0.60762900  0.46508100  0.62540400  1.0
  Li  Li3  1  0.87850700  0.43722500  0.10981200  1.0
  Ti  Ti4  1  0.96663400  0.75462500  0.28606900  1.0
  Cu  Cu5  1  0.39067800  0.25303500  0.19669100  1.0
  Cu  Cu6  1  0.10470300  0.25601800  0.69237300  1.0
  Cu  Cu7  1  0.62043700  0.75333200  0.80828500  1.0
  P  P8  1  0.09067000  0.74458700  0.60341200  1.0
  P  P9  1  0.38309700  0.74907300  0.10713300  1.0
  P  P10  1  0.57964800  0.24523800  0.89297900  1.0
  P  P11  1  0.93082300  0.24952100  0.39749600  1.0
  O  O12  1  0.15765200  0.76278400  0.44589300  1.0
  O  O13  1  0.23913200  0.93085200  0.19000900  1.0
  O  O14  1  0.21150600  0.56465500  0.16780700  1.0
  O  O15  1  0.20701100  0.93807300  0.67104400  1.0
  O  O16  1  0.23963100  0.54572100  0.65077900  1.0
  O  O17  1  0.23202600  0.23395500  0.37979300  1.0
  O  O18  1  0.27969000  0.23190400  0.87103200  1.0
  O  O19  1  0.34083300  0.76914900  0.95991100  1.0
  O  O20  1  0.62713500  0.26327400  0.04464400  1.0
  O  O21  1  0.67616600  0.72992200  0.14535200  1.0
  O  O22  1  0.69838400  0.43820700  0.81918600  1.0
  O  O23  1  0.73532700  0.04651300  0.84057600  1.0
  O  O24  1  0.78944500  0.73319400  0.61612200  1.0
  O  O25  1  0.82639900  0.45268400  0.32245200  1.0
  O  O26  1  0.80019000  0.04379200  0.33492400  1.0
  O  O27  1  0.84115300  0.25991000  0.54245000  1.0

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