Na2ZrO3

Elasticity Data ELA

MP-ID: mp-990440 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Na2ZrO3

MP-ID

mp-990440

Elements

Sites

Density

4.1521

g/cm³

Volume

296.27

Å³

Cell a

5.6127

Cell b

5.6127

Cell c

11.0331

α Angle

85.04

β Angle

85.04

γ Angle

120.06

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
16.31	5.4332	88.6	(0,0,0,2)
18.25	4.8622	3.6	(1,-1,0,0)
18.48	4.8023	22.5	(1,0,-1,0)
19.05	4.6595	7.3	(1,0,-1,1)
20.01	4.4382	19.1	(1,-1,0,1)
21.33	4.1666	5.7	(1,0,-1,-1)
22.79	3.9015	14.2	(1,0,-1,2)
24.57	3.6232	3.5	(1,-1,0,2)
26.56	3.3562	8.3	(1,0,-1,-2)
28.55	3.1270	2.0	(1,0,-1,3)
30.78	2.9047	4.0	(1,-1,0,3)
32.36	2.7665	20.2	(2,-1,-1,1)
32.42	2.7614	10.3	(1,1,-2,0)
32.97	2.7166	21.7	(0,0,0,4)
33.77	2.6543	19.3	(1,1,-2,2)
33.80	2.6519	38.6	(2,-1,-1,-1)
35.43	2.5337	2.2	(1,0,-1,4)
37.11	2.4227	1.5	(2,0,-2,1)
37.92	2.3725	1.4	(2,-2,0,1)
38.93	2.3133	100.0	(2,-1,-1,3)
39.07	2.3057	49.6	(1,1,-2,-2)
39.64	2.2736	1.2	(2,0,-2,-1)
40.54	2.2253	1.5	(1,0,-1,-4)
41.89	2.1565	1.6	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-2.86620

eV/atom

Energy/atom

-7.21204

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.8108

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

1.9658

Electronic Properties

Metallic

Non-metal

Band Gap

4.351

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

80.895

GPa

G_VRH

50.952

GPa

Young's Modulus E

126.332

GPa

Poisson Ratio ν

0.240

Pugh Ratio K/G

1.588

Vickers Hardness Est.

8.610

GPa

Ductility

Ductile

Anisotropy

0.903

Lame λ

46.927

GPa

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.9030

Homogeneous Poisson ν

0.2400

Debye Temperature

552.9

Sound Velocity

3,884.4

m/s

Homogeneity

0.2400

Related Tasks

Related computation task IDs (4)

aaacejec aaadjvcs aaadrtjg aaaevvbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-990440

Reference Citation

The crystal structure and related material properties of Na2ZrO3 were obtained from the Materials Project database (MP-ID: mp-990440, 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_Na2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61267079
_cell_length_b   5.61267079
_cell_length_c   11.03312248
_cell_angle_alpha   85.03736097
_cell_angle_beta   85.03736097
_cell_angle_gamma   120.06179335
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrO3
_chemical_formula_sum   'Na8 Zr4 O12'
_cell_volume   296.26866752
_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
  Na  Na0  1  0.08460259  0.91539741  0.75000000  1.0
  Na  Na1  1  0.91539741  0.08460259  0.25000000  1.0
  Na  Na2  1  -0.00000000  0.50000000  -0.00000000  1.0
  Na  Na3  1  0.50000000  -0.00000000  0.50000000  1.0
  Na  Na4  1  0.15791580  0.31589616  0.49992714  1.0
  Na  Na5  1  0.68410384  0.84208420  0.00007286  1.0
  Na  Na6  1  0.84208420  0.68410384  0.50007286  1.0
  Na  Na7  1  0.31589616  0.15791580  -0.00007286  1.0
  Zr  Zr8  1  0.41779543  0.58220457  0.75000000  1.0
  Zr  Zr9  1  0.58220457  0.41779543  0.25000000  1.0
  Zr  Zr10  1  0.24969957  0.75030043  0.25000000  1.0
  Zr  Zr11  1  0.75030043  0.24969957  0.75000000  1.0
  O  O12  1  0.32019801  0.48935807  0.14395078  1.0
  O  O13  1  0.51064193  0.67980199  0.35604922  1.0
  O  O14  1  0.67980199  0.51064193  0.85604922  1.0
  O  O15  1  0.48935807  0.32019801  0.64395078  1.0
  O  O16  1  0.12053439  0.58151599  0.64421782  1.0
  O  O17  1  0.41848401  0.87946561  0.85578218  1.0
  O  O18  1  0.87946561  0.41848401  0.35578218  1.0
  O  O19  1  0.58151599  0.12053439  0.14421782  1.0
  O  O20  1  0.04803540  0.24699256  0.85752937  1.0
  O  O21  1  0.75300744  0.95196460  0.64247063  1.0
  O  O22  1  0.95196460  0.75300744  0.14247063  1.0
  O  O23  1  0.24699256  0.04803540  0.35752937  1.0

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