BaTiO3

Elasticity Data ELA

MP-ID: mp-644497 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaTiO3

MP-ID

mp-644497

Elements

Sites

Density

3.4715

g/cm³

Volume

111.54

Å³

Cell a

5.5558

Cell b

5.5558

Cell c

3.7842

α Angle

90.00

β Angle

90.00

γ Angle

107.26

Space Group

Amm2

Point Group

mm2

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
16.71	5.3055	31.6	(1,0,0)
19.85	4.4737	63.2	(1,-1,0)
27.07	3.2944	15.5	(1,1,0)
28.98	3.0808	100.0	(1,0,1)
30.95	2.8892	7.6	(1,-1,1)
32.97	2.7170	10.5	(2,-1,0)
33.79	2.6527	27.0	(2,0,0)
36.15	2.4847	15.3	(1,1,1)
40.32	2.2368	8.6	(2,-2,0)
40.89	2.2071	33.3	(2,-1,1)
41.58	2.1722	10.1	(2,0,1)
42.38	2.1330	7.3	(2,1,0)
47.20	1.9256	3.2	(2,-2,1)
48.09	1.8921	8.6	(0,0,2)
49.03	1.8581	15.5	(2,1,1)
49.24	1.8506	10.0	(3,-1,0)
51.26	1.7822	3.9	(1,0,2)
51.69	1.7685	2.8	(3,0,0)
52.51	1.7427	8.8	(1,-1,2)
53.03	1.7269	1.9	(3,-2,0)
55.26	1.6624	3.7	(3,-1,1)
55.81	1.6472	3.6	(2,2,0)
56.05	1.6408	4.3	(1,1,2)
57.52	1.6022	15.2	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.77801

eV/atom

Energy/atom

-7.70968

eV/atom

Energy above Hull

0.7143

eV/atom

Uncorrected Energy

-7.2975

eV/atom

Volume/atom

22.31

Å³

c/a Ratio

0.6811

Electronic Properties

Metallic

Non-metal

Band Gap

0.481

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

22.363

GPa

G_VRH

23.855

GPa

Young's Modulus E

52.793

GPa

Poisson Ratio ν

0.107

Pugh Ratio K/G

0.937

Vickers Hardness Est.

10.795

GPa

Ductility

Ductile

Anisotropy

20.259

Lame λ

6.460

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

20.2590

Homogeneous Poisson ν

0.1070

Debye Temperature

513.9

Sound Velocity

2,867.4

m/s

Homogeneity

0.1070

Related Tasks

Related computation task IDs (5)

aaadfywp aaadmivy aaadsyua aaaeusto aaafsacp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644497

Reference Citation

The crystal structure and related material properties of BaTiO3 were obtained from the Materials Project database (MP-ID: mp-644497, 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_BaTiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55577662
_cell_length_b   5.55577662
_cell_length_c   3.78421000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.26414680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiO3
_chemical_formula_sum   'Ba1 Ti1 O3'
_cell_volume   111.54340846
_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  0.64413400  0.64413400  0.00000000  1.0
  Ti  Ti1  1  0.10580100  0.10580100  0.50000000  1.0
  O  O2  1  0.38208100  0.38208100  0.50000000  1.0
  O  O3  1  0.78896300  0.09902100  0.50000000  1.0
  O  O4  1  0.09902100  0.78896300  0.50000000  1.0

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