TiZnCu(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1043819 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

TiZnCu(PO4)3

MP-ID

mp-1043819

Elements

Sites

Density

3.4613

g/cm³

Volume

443.02

Å³

Cell a

8.5120

Cell b

8.5120

Cell c

8.5120

α Angle

60.70

β Angle

60.70

γ Angle

60.70

Space Group

R3c

Point Group

Crystal System

Trigonal

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
14.64	6.0503	8.5	(1,1,0)
20.65	4.3012	100.0	(1,0,-1)
20.87	4.2555	6.2	(2,1,1)
24.37	3.6520	95.7	(2,1,0)
25.41	3.5056	20.0	(2,0,0)
29.53	3.0251	8.0	(2,2,0)
32.08	2.7902	15.6	(2,0,-1)
32.96	2.7174	9.7	(2,1,-1)
33.25	2.6943	81.3	(3,2,1)
36.17	2.4833	43.1	(2,-1,-1)
36.71	2.4483	3.7	(3,3,2)
38.65	2.3297	1.2	(3,2,0)
42.01	2.1506	2.6	(2,0,-2)
42.48	2.1278	10.9	(4,2,2)
44.10	2.0535	2.4	(3,1,-1)
44.38	2.0410	1.4	(4,2,1)
44.61	2.0312	4.4	(4,3,2)
44.72	2.0264	1.5	(3,0,-1)
44.95	2.0168	8.8	(4,1,1)
47.69	1.9072	35.0	(4,3,1)
49.27	1.8495	4.0	(4,1,0)
49.74	1.8332	1.6	(2,2,-2)
49.95	1.8260	30.6	(4,2,0)
52.99	1.7282	4.9	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.43862

eV/atom

Energy/atom

-7.37620

eV/atom

Energy above Hull

0.0681

eV/atom

Uncorrected Energy

-6.9182

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

1.0507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7352

J/mol·K

Ω Parameter

0.0812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.125%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7224

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.486

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachkek aaadrxzy aaadzkgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043819

Reference Citation

The crystal structure and related material properties of TiZnCu(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1043819, 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_TiZnCu(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51200098
_cell_length_b   8.51200098
_cell_length_c   8.51200114
_cell_angle_alpha   60.70419064
_cell_angle_beta   60.70419064
_cell_angle_gamma   60.70419031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnCu(PO4)3
_chemical_formula_sum   'Ti2 Zn2 Cu2 P6 O24'
_cell_volume   443.02484765
_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
  Ti  Ti0  1  0.85671100  0.85671100  0.85671100  1.0
  Ti  Ti1  1  0.35671100  0.35671100  0.35671100  1.0
  Zn  Zn2  1  0.00404700  0.00404700  0.00404700  1.0
  Zn  Zn3  1  0.50404700  0.50404700  0.50404700  1.0
  Cu  Cu4  1  0.64507600  0.64507600  0.64507600  1.0
  Cu  Cu5  1  0.14507600  0.14507600  0.14507600  1.0
  P  P6  1  0.24991800  0.95521700  0.54294700  1.0
  P  P7  1  0.95521700  0.54294700  0.24991800  1.0
  P  P8  1  0.54294700  0.24991800  0.95521700  1.0
  P  P9  1  0.45521700  0.74991800  0.04294700  1.0
  P  P10  1  0.04294700  0.45521700  0.74991800  1.0
  P  P11  1  0.74991800  0.04294700  0.45521700  1.0
  O  O12  1  0.69179200  0.88637700  0.48269100  1.0
  O  O13  1  0.48269100  0.69179200  0.88637700  1.0
  O  O14  1  0.08675300  0.94539200  0.74060500  1.0
  O  O15  1  0.88637700  0.48269100  0.69179200  1.0
  O  O16  1  0.19179200  0.98269100  0.38637700  1.0
  O  O17  1  0.41394100  0.76061800  0.55845100  1.0
  O  O18  1  0.94539200  0.74060500  0.08675300  1.0
  O  O19  1  0.76061800  0.55845100  0.41394100  1.0
  O  O20  1  0.62181200  0.81038100  0.99727400  1.0
  O  O21  1  0.55845100  0.41394100  0.76061800  1.0
  O  O22  1  0.26061800  0.91394100  0.05845100  1.0
  O  O23  1  0.99727400  0.62181200  0.81038100  1.0
  O  O24  1  0.98269100  0.38637700  0.19179200  1.0
  O  O25  1  0.74060500  0.08675300  0.94539200  1.0
  O  O26  1  0.44539200  0.58675300  0.24060500  1.0
  O  O27  1  0.38637700  0.19179200  0.98269100  1.0
  O  O28  1  0.24060500  0.44539200  0.58675300  1.0
  O  O29  1  0.05845100  0.26061800  0.91394100  1.0
  O  O30  1  0.58675300  0.24060500  0.44539200  1.0
  O  O31  1  0.81038100  0.99727400  0.62181200  1.0
  O  O32  1  0.12181200  0.49727400  0.31038100  1.0
  O  O33  1  0.91394100  0.05845100  0.26061800  1.0
  O  O34  1  0.49727400  0.31038100  0.12181200  1.0
  O  O35  1  0.31038100  0.12181200  0.49727400  1.0

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