Ti2ZnO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047249 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ti2ZnO4

MP-ID

mp-1047249

Elements

Sites

Density

4.7951

g/cm³

Volume

155.93

Å³

Cell a

6.0416

Cell b

6.0416

Cell c

6.0416

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
29.57	3.0208	44.0	(2,1,1)
34.83	2.5761	100.0	(2,2,1)
36.43	2.4665	2.8	(2,2,2)
42.31	2.1360	10.7	(2,2,0)
52.47	1.7441	16.2	(3,3,2)
55.92	1.6443	36.0	(3,3,3)
61.38	1.5104	44.4	(4,2,2)
69.59	1.3509	6.3	(4,3,1)
72.55	1.3030	10.2	(4,4,3)
73.53	1.2881	2.1	(4,4,2)
77.38	1.2332	1.3	(4,4,4)
84.94	1.1418	7.9	(5,4,3)
87.75	1.1123	17.0	(5,4,4)

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Energy Properties

Formation Energy/atom

-2.86676

eV/atom

Energy/atom

-8.12998

eV/atom

Energy above Hull

0.1402

eV/atom

Uncorrected Energy

-7.7374

eV/atom

Volume/atom

11.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4619

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009380

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9227

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-134.204

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (3)

aaachpfs aaadtwok aaaefrkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047249

Reference Citation

The crystal structure and related material properties of Ti2ZnO4 were obtained from the Materials Project database (MP-ID: mp-1047249, 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_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04156559
_cell_length_b   6.04156559
_cell_length_c   6.04156559
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnO4
_chemical_formula_sum   'Ti4 Zn2 O8'
_cell_volume   155.93136732
_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  0.62500000  0.62500000  0.12500000  1.0
  Ti  Ti1  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti2  1  0.62500000  0.62500000  0.62500000  1.0
  Ti  Ti3  1  0.12500000  0.62500000  0.62500000  1.0
  Zn  Zn4  1  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.86611300  0.40166200  0.86611300  1.0
  O  O7  1  0.86611300  0.86611300  0.86611300  1.0
  O  O8  1  0.40166200  0.86611300  0.86611300  1.0
  O  O9  1  0.38388700  0.38388700  0.84833800  1.0
  O  O10  1  0.84833800  0.38388700  0.38388700  1.0
  O  O11  1  0.38388700  0.38388700  0.38388700  1.0
  O  O12  1  0.86611300  0.86611300  0.40166200  1.0
  O  O13  1  0.38388700  0.84833800  0.38388700  1.0

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