BaTiO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-995191 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaTiO3

MP-ID

mp-995191

Elements

Sites

Density

4.5312

g/cm³

Volume

85.46

Å³

Cell a

4.1209

Cell b

4.1209

Cell c

5.0325

α Angle

90.00

β Angle

90.00

γ Angle

90.41

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
17.62	5.0325	1.9	(0,0,1)
21.57	4.1208	36.5	(1,0,0)
27.99	3.1883	100.0	(1,0,1)
30.57	2.9242	20.0	(1,-1,0)
30.79	2.9035	19.5	(1,1,0)
35.51	2.5284	10.2	(1,-1,1)
35.68	2.5163	26.0	(0,0,2)
35.70	2.5150	10.1	(1,1,1)
42.07	2.1475	12.6	(1,0,2)
43.95	2.0604	27.5	(2,0,0)
47.68	1.9073	11.4	(1,-1,2)
47.70	1.9068	1.5	(2,0,1)
47.83	1.9016	11.3	(1,1,2)
49.31	1.8481	4.0	(2,-1,0)
49.61	1.8377	3.9	(2,1,0)
52.77	1.7348	16.9	(2,-1,1)
53.05	1.7262	16.6	(2,1,1)
57.84	1.5942	22.7	(2,0,2)
59.50	1.5537	11.8	(1,0,3)
62.34	1.4895	4.0	(2,-1,2)
62.59	1.4840	3.9	(2,1,2)
63.64	1.4621	4.1	(2,-2,0)
63.99	1.4551	1.8	(1,-1,3)
64.11	1.4525	1.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.68562

eV/atom

Energy/atom

-6.61729

eV/atom

Energy above Hull

1.8067

eV/atom

Uncorrected Energy

-6.2051

eV/atom

Volume/atom

17.09

Å³

c/a Ratio

1.2212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2177

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002550

μB/Å³

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0511

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1092

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaaddywa aaadmtam aaadsowo aaaeujuz aaafdgnl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995191

Reference Citation

The crystal structure and related material properties of BaTiO3 were obtained from the Materials Project database (MP-ID: mp-995191, 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   4.12088306
_cell_length_b   4.12088306
_cell_length_c   5.03251100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.40670806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiO3
_chemical_formula_sum   'Ba1 Ti1 O3'
_cell_volume   85.45832404
_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  0.00335200  0.99664800  0.00000000  1.0
  Ti  Ti1  1  0.50899800  0.49100200  0.50000000  1.0
  O  O2  1  0.99033000  0.00967000  0.50000000  1.0
  O  O3  1  0.48883000  0.01231000  0.50000000  1.0
  O  O4  1  0.98769000  0.51117000  0.50000000  1.0

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