BaHfO3

Elasticity Data ELA

MP-ID: mp-998552 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

BaHfO3

MP-ID

mp-998552

Elements

Sites

Density

8.3325

g/cm³

Volume

72.50

Å³

Cell a

4.1700

Cell b

4.1691

Cell c

4.1704

α Angle

90.00

β Angle

89.99

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
21.31	4.1704	10.7	(0,0,1)
21.31	4.1700	10.7	(1,0,0)
21.31	4.1691	10.7	(0,1,0)
30.31	2.9489	100.0	(1,0,1)
30.31	2.9486	100.0	(1,0,-1)
30.31	2.9485	100.0	(0,1,1)
30.31	2.9484	100.0	(0,1,-1)
30.32	2.9484	100.0	(1,1,0)
30.32	2.9483	99.9	(1,-1,0)
43.40	2.0852	55.8	(0,0,2)
43.40	2.0850	55.8	(2,0,0)
43.41	2.0846	55.8	(0,2,0)
48.83	1.8651	1.2	(1,0,2)
48.83	1.8650	1.2	(2,0,1)
48.83	1.8650	1.2	(1,0,-2)
48.83	1.8649	1.2	(0,1,2)
48.83	1.8649	1.2	(0,1,-2)
48.84	1.8649	1.2	(2,0,-1)
48.84	1.8648	1.2	(2,1,0)
48.84	1.8648	1.2	(2,-1,0)
48.84	1.8646	1.2	(0,2,1)
48.84	1.8646	1.2	(0,2,-1)
48.84	1.8646	1.2	(1,2,0)
48.85	1.8645	1.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-3.78671

eV/atom

Energy/atom

-9.13072

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6051

eV/atom

Volume/atom

14.50

Å³

c/a Ratio

1.0001

Electronic Properties

Metallic

Non-metal

Band Gap

3.539

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

159.196

GPa

G_VRH

102.329

GPa

Young's Modulus E

252.818

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.556

Vickers Hardness Est.

14.878

GPa

Ductility

Ductile

Anisotropy

0.051

Lame λ

90.977

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

0.0510

Homogeneous Poisson ν

0.2350

Debye Temperature

601.1

Sound Velocity

3,883.9

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (7)

aaadjtpe aaadnuic aaadwdlp aaaegoyx aaaeokur aaafjdbu aaagbmtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998552

Reference Citation

The crystal structure and related material properties of BaHfO3 were obtained from the Materials Project database (MP-ID: mp-998552, 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_BaHfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17004239
_cell_length_b   4.16909121
_cell_length_c   4.17037663
_cell_angle_alpha   89.99946430
_cell_angle_beta   89.99434031
_cell_angle_gamma   89.99884047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfO3
_chemical_formula_sum   'Ba1 Hf1 O3'
_cell_volume   72.50319462
_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
  Ba  Ba0  1  0.98792422  0.99996520  0.99642496  1.0
  Hf  Hf1  1  0.48800739  0.49998673  0.49787533  1.0
  O  O2  1  0.48803115  0.00000820  0.49889014  1.0
  O  O3  1  0.98799671  0.50002674  0.49886535  1.0
  O  O4  1  0.48804153  0.50001213  0.99794122  1.0

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