TiZnO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048253 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

TiZnO2

MP-ID

mp-1048253

Elements

Sites

Density

4.6479

g/cm³

Volume

207.61

Å³

Cell a

7.4463

Cell b

7.4463

Cell c

11.2990

α Angle

59.32

β Angle

59.32

γ Angle

22.84

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.17	9.6477	13.2	(0,0,1)
12.26	7.2214	71.0	(1,1,1)
14.21	6.2322	27.0	(1,1,0)
16.37	5.4159	26.2	(1,1,2)
20.60	4.3111	33.2	(1,1,-1)
23.62	3.7663	75.4	(1,1,3)
27.74	3.2159	33.7	(0,0,3)
28.65	3.1161	32.1	(2,2,0)
28.70	3.1106	3.3	(1,1,-2)
31.17	2.8690	2.4	(1,0,0)
31.45	2.8447	1.1	(1,0,1)
32.07	2.7909	38.9	(1,1,4)
33.08	2.7079	10.6	(2,2,4)
33.64	2.6642	11.1	(1,0,-1)
34.40	2.6069	3.1	(1,0,2)
34.55	2.5963	33.7	(2,2,-1)
35.66	2.5178	48.6	(2,1,1)
36.38	2.4692	86.7	(2,1,2)
37.16	2.4196	24.6	(3,3,2)
37.28	2.4119	10.6	(0,0,4)
37.36	2.4071	52.1	(3,3,3)
37.40	2.4044	71.6	(2,1,0)
37.56	2.3947	4.0	(1,1,-3)
38.38	2.3455	100.0	(1,0,-2)

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Energy Properties

Formation Energy/atom

-2.44765

eV/atom

Energy/atom

-7.21044

eV/atom

Energy above Hull

0.1834

eV/atom

Uncorrected Energy

-6.8669

eV/atom

Volume/atom

12.98

Å³

c/a Ratio

1.5174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1356

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0562

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9233

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.386

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (3)

aaachqsy aaaduwww aaaeaddr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048253

Reference Citation

The crystal structure and related material properties of TiZnO2 were obtained from the Materials Project database (MP-ID: mp-1048253, 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_TiZnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44633930
_cell_length_b   7.44633930
_cell_length_c   11.29904092
_cell_angle_alpha   59.32157733
_cell_angle_beta   59.32157733
_cell_angle_gamma   22.83576870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnO2
_chemical_formula_sum   'Ti4 Zn4 O8'
_cell_volume   207.60699570
_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
  Ti  Ti0  1  0.88325400  0.88325400  0.72534600  1.0
  Ti  Ti1  1  0.64694400  0.64694400  0.53703700  1.0
  Ti  Ti2  1  0.35305600  0.35305600  0.46296300  1.0
  Ti  Ti3  1  0.11674600  0.11674600  0.27465400  1.0
  Zn  Zn4  1  0.47166800  0.47166800  0.90506100  1.0
  Zn  Zn5  1  0.52833200  0.52833200  0.09493900  1.0
  Zn  Zn6  1  0.86310100  0.86310100  0.14068000  1.0
  Zn  Zn7  1  0.13689900  0.13689900  0.85932000  1.0
  O  O8  1  0.50725000  0.50725000  0.31513800  1.0
  O  O9  1  0.87613400  0.87613400  0.56744900  1.0
  O  O10  1  0.12386600  0.12386600  0.43255100  1.0
  O  O11  1  0.49275000  0.49275000  0.68486200  1.0
  O  O12  1  0.28802800  0.28802800  0.82135000  1.0
  O  O13  1  0.19092700  0.19092700  0.61682800  1.0
  O  O14  1  0.71197200  0.71197200  0.17865000  1.0
  O  O15  1  0.80907300  0.80907300  0.38317200  1.0

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