BaZrO3

Elasticity Data ELA

MP-ID: mp-1019544 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

BaZrO3

MP-ID

mp-1019544

Elements

Sites

Density

6.1483

g/cm³

Volume

149.38

Å³

Cell a

5.9539

Cell b

5.9567

Cell c

5.9539

α Angle

119.98

β Angle

90.00

γ Angle

119.98

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
21.10	4.2101	1.3	(1,0,-1)
30.00	2.9783	100.0	(1,-2,1)
30.00	2.9783	33.3	(1,0,1)
30.02	2.9770	66.9	(2,-1,0)
36.97	2.4314	6.7	(2,-2,0)
36.97	2.4314	6.7	(2,0,0)
42.92	2.1070	21.1	(0,2,0)
42.97	2.1050	42.0	(2,0,-2)
53.26	1.7198	13.4	(2,-3,0)
53.26	1.7198	13.4	(2,1,0)
53.29	1.7190	40.1	(3,-3,1)
53.29	1.7190	13.4	(3,-1,1)
62.35	1.4892	6.5	(2,-4,2)
62.35	1.4892	13.0	(2,2,-2)
62.35	1.4892	6.5	(2,0,2)
62.39	1.4885	12.9	(4,-2,0)
70.70	1.3324	2.9	(1,-4,1)
70.70	1.3324	8.7	(1,3,-1)
70.76	1.3315	11.5	(3,-4,3)
70.77	1.3313	11.7	(4,-1,-2)
74.78	1.2695	1.9	(4,-4,2)
78.71	1.2157	6.4	(4,-4,0)
78.71	1.2157	6.4	(4,0,0)
86.43	1.1259	7.0	(3,-5,1)

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Energy Properties

Formation Energy/atom

-3.63924

eV/atom

Energy/atom

-8.70135

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0242

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.116

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

147.064

GPa

G_VRH

90.422

GPa

Young's Modulus E

225.126

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.626

Vickers Hardness Est.

12.787

GPa

Ductility

Ductile

Anisotropy

0.053

Lame λ

86.783

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

0.0530

Homogeneous Poisson ν

0.2450

Debye Temperature

744.2

Sound Velocity

4,255.0

m/s

Homogeneity

0.2450

Related Tasks

Related computation task IDs (5)

aaadncfh aaaemjkq aaaentml aaafacli aaafokou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019544

Reference Citation

The crystal structure and related material properties of BaZrO3 were obtained from the Materials Project database (MP-ID: mp-1019544, 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_BaZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95393041
_cell_length_b   5.95667351
_cell_length_c   5.95393041
_cell_angle_alpha   119.98477327
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98477327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrO3
_chemical_formula_sum   'Ba2 Zr2 O6'
_cell_volume   149.38125102
_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
  Ba  Ba0  1  0.75000000  0.50000000  0.25000000  1.0
  Ba  Ba1  1  0.25000000  0.50000000  0.75000000  1.0
  Zr  Zr2  1  0.50000000  0.00000000  0.50000000  1.0
  Zr  Zr3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.25000000  0.50000000  0.25000000  1.0
  O  O5  1  0.75000000  0.50000000  0.75000000  1.0
  O  O6  1  0.23936707  -0.00000000  0.26063293  1.0
  O  O7  1  0.76063293  0.00000000  0.73936707  1.0
  O  O8  1  0.26063293  0.00000000  0.76063293  1.0
  O  O9  1  0.73936707  -0.00000000  0.23936707  1.0

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