ZrO2

Elasticity Data ELA

MP-ID: mp-963 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZrO2

MP-ID

mp-963

Elements

Sites

Density

6.5089

g/cm³

Volume

125.75

Å³

Cell a

3.3880

Cell b

5.6327

Cell c

6.5892

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
27.06	3.2946	5.7	(0,0,2)
29.65	3.0130	49.9	(1,0,1)
31.46	2.8439	95.9	(0,1,2)
31.77	2.8164	48.5	(0,2,0)
33.74	2.6568	100.0	(1,1,1)
41.46	2.1782	8.0	(1,1,2)
41.70	2.1658	2.3	(1,2,0)
42.21	2.1408	5.1	(0,2,2)
44.01	2.0575	63.7	(1,2,1)
44.26	2.0463	1.5	(0,1,3)
49.45	1.8430	39.0	(1,0,3)
50.55	1.8057	1.7	(0,3,1)
52.22	1.7516	15.2	(1,1,3)
54.14	1.6940	23.9	(2,0,0)
55.81	1.6473	14.5	(0,0,4)
56.40	1.6313	29.5	(0,3,2)
57.87	1.5935	29.9	(1,3,1)
58.36	1.5811	2.2	(0,1,4)
59.99	1.5422	35.7	(1,2,3)
63.97	1.4554	25.4	(2,1,2)
64.16	1.4516	13.1	(2,2,0)
65.66	1.4219	10.7	(0,2,4)
66.39	1.4082	7.2	(0,4,0)
70.95	1.3284	1.8	(2,2,2)

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Energy Properties

Formation Energy/atom

-3.71055

eV/atom

Energy/atom

-9.85842

eV/atom

Energy above Hull

0.1031

eV/atom

Uncorrected Energy

-9.4004

eV/atom

Volume/atom

10.48

Å³

c/a Ratio

1.9449

Electronic Properties

Metallic

Non-metal

Band Gap

2.859

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

212.032

GPa

G_VRH

84.375

GPa

Young's Modulus E

223.481

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.513

Vickers Hardness Est.

6.113

GPa

Ductility

Brittle

Anisotropy

0.584

Lame λ

155.782

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5840

Homogeneous Poisson ν

0.3240

Debye Temperature

606.6

Sound Velocity

4,034.2

m/s

Homogeneity

0.3240

Related Tasks

Related computation task IDs (5)

aaabndvj aaadcoll aaaeusdg aaaezlrp aaafscmn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-963

Reference Citation

The crystal structure and related material properties of ZrO2 were obtained from the Materials Project database (MP-ID: mp-963, 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_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38795400
_cell_length_b   5.63273600
_cell_length_c   6.58922100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrO2
_chemical_formula_sum   'Zr4 O8'
_cell_volume   125.74507254
_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
  Zr  Zr0  1  0.25000000  0.25153700  0.60841600  1.0
  Zr  Zr1  1  0.75000000  0.74846300  0.39158400  1.0
  Zr  Zr2  1  0.25000000  0.75153700  0.89158400  1.0
  Zr  Zr3  1  0.75000000  0.24846300  0.10841600  1.0
  O  O4  1  0.75000000  0.47802200  0.84076300  1.0
  O  O5  1  0.25000000  0.52197800  0.15923700  1.0
  O  O6  1  0.75000000  0.97802200  0.65923700  1.0
  O  O7  1  0.25000000  0.02197800  0.34076300  1.0
  O  O8  1  0.75000000  0.36073700  0.42349800  1.0
  O  O9  1  0.25000000  0.63926300  0.57650200  1.0
  O  O10  1  0.75000000  0.86073700  0.07650200  1.0
  O  O11  1  0.25000000  0.13926300  0.92349800  1.0

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