TiZnO3

Elasticity Data ELA

MP-ID: mp-635713 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

TiZnO3

MP-ID

mp-635713

Elements

Sites

Density

3.6139

g/cm³

Volume

148.21

Å³

Cell a

5.5471

Cell b

5.6749

Cell c

5.9170

α Angle

65.49

β Angle

64.00

γ Angle

68.24

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.50	5.0691	58.7	(0,0,1)
17.65	5.0240	5.8	(0,1,0)
18.29	4.8509	100.0	(1,0,0)
20.64	4.3027	72.1	(1,0,1)
20.79	4.2720	11.9	(0,1,1)
22.34	3.9787	21.8	(1,1,0)
28.37	3.1456	46.9	(1,-1,0)
28.55	3.1269	40.5	(0,1,-1)
29.46	3.0315	31.2	(1,0,-1)
30.52	2.9290	11.5	(1,1,2)
31.91	2.8048	20.0	(1,2,1)
33.07	2.7085	1.7	(1,-1,1)
33.94	2.6410	21.6	(1,0,2)
33.98	2.6386	5.7	(1,-1,-1)
34.48	2.6011	18.9	(0,1,2)
34.73	2.5828	13.0	(0,2,1)
35.13	2.5547	3.2	(1,1,-1)
35.23	2.5473	14.5	(2,0,1)
35.42	2.5346	4.2	(0,0,2)
35.74	2.5120	4.3	(0,2,0)
36.28	2.4763	14.6	(1,2,0)
36.95	2.4326	13.3	(1,2,2)
37.10	2.4231	4.1	(2,1,2)
37.26	2.4132	12.0	(2,1,0)

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Energy Properties

Formation Energy/atom

-2.72540

eV/atom

Energy/atom

-7.52523

eV/atom

Energy above Hull

0.0958

eV/atom

Uncorrected Energy

-7.1130

eV/atom

Volume/atom

14.82

Å³

c/a Ratio

1.0667

Electronic Properties

Metallic

Non-metal

Band Gap

3.123

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

65.520

GPa

G_VRH

25.095

GPa

Young's Modulus E

66.761

GPa

Poisson Ratio ν

0.330

Pugh Ratio K/G

2.611

Vickers Hardness Est.

1.287

GPa

Ductility

Brittle

Anisotropy

1.865

Lame λ

48.790

GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.8650

Homogeneous Poisson ν

0.3300

Debye Temperature

402.8

Sound Velocity

2,954.9

m/s

Homogeneity

0.3300

Related Tasks

Related computation task IDs (5)

aaadojdn aaadvtnd aaadxjam aaaepihk aaafbfhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-635713

Reference Citation

The crystal structure and related material properties of TiZnO3 were obtained from the Materials Project database (MP-ID: mp-635713, 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_TiZnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54714000
_cell_length_b   5.67490781
_cell_length_c   5.91698353
_cell_angle_alpha   65.48953513
_cell_angle_beta   63.99551654
_cell_angle_gamma   68.24211124
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnO3
_chemical_formula_sum   'Ti2 Zn2 O6'
_cell_volume   148.20580247
_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  0.25224800  0.08755900  0.91558300  1.0
  Ti  Ti1  1  0.74775200  0.91244100  0.08441700  1.0
  Zn  Zn2  1  0.57065800  0.42247000  0.25721100  1.0
  Zn  Zn3  1  0.42934200  0.57753000  0.74278900  1.0
  O  O4  1  0.30246700  0.34618100  0.60791100  1.0
  O  O5  1  0.10647200  0.85554800  0.84857600  1.0
  O  O6  1  0.54997300  0.77373800  0.96615100  1.0
  O  O7  1  0.69753300  0.65381900  0.39208900  1.0
  O  O8  1  0.89352800  0.14445200  0.15142400  1.0
  O  O9  1  0.45002700  0.22626200  0.03384900  1.0

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