Ti4Zn(CuO4)3

High-Entropy Materials HEA

MP-ID: mp-1042621 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Ti4Zn(CuO4)3

MP-ID

mp-1042621

Elements

Sites

Density

5.1763

g/cm³

Volume

205.15

Å³

Cell a

6.4353

Cell b

6.4353

Cell c

6.4353

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
23.95	3.7154	2.4	(1,1,-1)
34.13	2.6272	100.0	(2,0,0)
38.30	2.3498	6.5	(2,1,-1)
42.13	2.1451	7.3	(1,1,1)
45.68	1.9860	4.2	(2,1,0)
49.04	1.8577	28.2	(2,2,-2)
55.29	1.6616	1.2	(3,1,-1)
61.09	1.5168	49.2	(2,2,0)
71.87	1.3136	12.5	(4,0,0)
74.45	1.2744	1.6	(2,2,1)
76.99	1.2385	2.0	(3,1,1)
82.01	1.1749	15.6	(4,2,-2)

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Energy Properties

Formation Energy/atom

-2.43017

eV/atom

Energy/atom

-7.65592

eV/atom

Energy above Hull

0.1366

eV/atom

Uncorrected Energy

-7.2437

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.0594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.442%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8644

smaller = more stable mixing

VEC

5.450

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-98.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachijm aaadxtwf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042621

Reference Citation

The crystal structure and related material properties of Ti4Zn(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-1042621, 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_Ti4Zn(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43526677
_cell_length_b   6.43526677
_cell_length_c   6.43526677
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Zn(CuO4)3
_chemical_formula_sum   'Ti4 Zn1 Cu3 O12'
_cell_volume   205.15295346
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti3  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.30301200  0.82340700  0.12641900  1.0
  O  O9  1  0.69698800  0.17659300  0.87358100  1.0
  O  O10  1  0.69698800  0.82340700  0.52039400  1.0
  O  O11  1  0.87358100  0.69698800  0.17659300  1.0
  O  O12  1  0.82340700  0.12641900  0.30301200  1.0
  O  O13  1  0.17659300  0.47960600  0.30301200  1.0
  O  O14  1  0.47960600  0.30301200  0.17659300  1.0
  O  O15  1  0.17659300  0.87358100  0.69698800  1.0
  O  O16  1  0.30301200  0.17659300  0.47960600  1.0
  O  O17  1  0.12641900  0.30301200  0.82340700  1.0
  O  O18  1  0.82340700  0.52039400  0.69698800  1.0
  O  O19  1  0.52039400  0.69698800  0.82340700  1.0

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