Ti9Zn2O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045652 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti9Zn2O13

MP-ID

mp-1045652

Elements

Sites

Density

5.3071

g/cm³

Volume

240.80

Å³

Cell a

5.1522

Cell b

5.1522

Cell c

16.7099

α Angle

81.03

β Angle

81.03

γ Angle

33.38

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
10.73	8.2436	4.5	(0,0,2)
18.22	4.8694	5.5	(1,1,0)
19.61	4.5276	5.2	(1,1,2)
19.83	4.4763	1.6	(1,1,-1)
22.67	3.9224	3.0	(1,1,-2)
25.95	3.4336	16.8	(1,1,4)
26.36	3.3817	11.9	(1,1,-3)
30.16	2.9633	8.7	(1,1,5)
30.61	2.9204	20.9	(1,1,-4)
31.60	2.8316	12.2	(1,0,0)
31.81	2.8131	1.2	(1,0,1)
32.59	2.7479	2.0	(0,0,6)
32.96	2.7179	9.2	(1,0,2)
33.96	2.6400	24.3	(1,0,-2)
34.78	2.5795	88.0	(1,1,6)
34.95	2.5671	33.9	(1,0,3)
35.27	2.5448	74.7	(1,1,-5)
36.37	2.4700	43.8	(1,0,-3)
36.41	2.4673	38.8	(2,2,1)
36.75	2.4456	8.0	(2,2,2)
36.92	2.4347	6.0	(2,2,0)
37.68	2.3873	17.9	(1,0,4)
38.21	2.3553	2.6	(0,0,7)
39.45	2.2841	1.1	(1,0,-4)

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Energy Properties

Formation Energy/atom

-2.74534

eV/atom

Energy/atom

-8.49128

eV/atom

Energy above Hull

0.2508

eV/atom

Uncorrected Energy

-8.1192

eV/atom

Volume/atom

10.03

Å³

c/a Ratio

3.2433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2272

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

0.0372

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9372

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-165.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.401

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (3)

aaachmwp aaadrtmf aaaefqaw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045652

Reference Citation

The crystal structure and related material properties of Ti9Zn2O13 were obtained from the Materials Project database (MP-ID: mp-1045652, 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_Ti9Zn2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15219870
_cell_length_b   5.15219870
_cell_length_c   16.70984561
_cell_angle_alpha   81.03293893
_cell_angle_beta   81.03293893
_cell_angle_gamma   33.38171425
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti9Zn2O13
_chemical_formula_sum   'Ti9 Zn2 O13'
_cell_volume   240.80319954
_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  0.34635300  0.34635300  0.03621900  1.0
  Ti  Ti2  1  0.65364700  0.65364700  0.96378100  1.0
  Ti  Ti3  1  0.23619500  0.23619500  0.42519200  1.0
  Ti  Ti4  1  0.76380500  0.76380500  0.57480800  1.0
  Ti  Ti5  1  0.06897800  0.06897800  0.11714000  1.0
  Ti  Ti6  1  0.93102200  0.93102200  0.88286000  1.0
  Ti  Ti7  1  0.01039300  0.01039300  0.33670400  1.0
  Ti  Ti8  1  0.98960700  0.98960700  0.66329600  1.0
  Zn  Zn9  1  0.78578700  0.78578700  0.22859900  1.0
  Zn  Zn10  1  0.21421300  0.21421300  0.77140100  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.13148400  0.13148400  0.22944500  1.0
  O  O13  1  0.86851600  0.86851600  0.77055500  1.0
  O  O14  1  0.71389700  0.71389700  0.08613900  1.0
  O  O15  1  0.28610300  0.28610300  0.91386100  1.0
  O  O16  1  0.42032300  0.42032300  0.14658300  1.0
  O  O17  1  0.57967700  0.57967700  0.85341700  1.0
  O  O18  1  0.37313200  0.37313200  0.31353600  1.0
  O  O19  1  0.62686800  0.62686800  0.68646400  1.0
  O  O20  1  0.62680700  0.62680700  0.37790600  1.0
  O  O21  1  0.37319300  0.37319300  0.62209400  1.0
  O  O22  1  0.87716300  0.87716300  0.45139500  1.0
  O  O23  1  0.12283700  0.12283700  0.54860500  1.0

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