Ba2Ti3O7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1048209 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ba2Ti3O7

MP-ID

mp-1048209

Elements

Sites

Density

4.5999

g/cm³

Volume

191.42

Å³

Cell a

3.9540

Cell b

4.0129

Cell c

12.0642

α Angle

89.83

β Angle

90.36

γ Angle

90.04

Space Group

Point Group

Crystal System

Monoclinic

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
7.33	12.0639	100.0	(0,0,1)
14.69	6.0319	68.6	(0,0,2)
22.11	4.0213	2.0	(0,0,3)
22.15	4.0129	6.2	(0,1,0)
22.49	3.9539	2.3	(1,0,0)
23.34	3.8112	7.0	(0,1,1)
23.38	3.8044	6.9	(0,1,-1)
23.64	3.7644	3.1	(1,0,-1)
23.73	3.7502	3.0	(1,0,1)
26.64	3.3457	5.8	(0,1,2)
26.72	3.3365	6.3	(0,1,-2)
26.88	3.3165	9.3	(1,0,-2)
27.04	3.2972	10.6	(1,0,2)
29.62	3.0160	2.5	(0,0,4)
31.45	2.8448	32.2	(0,1,3)
31.54	2.8363	31.8	(0,1,-3)
31.63	2.8284	38.3	(1,0,-3)
31.76	2.8175	32.9	(1,-1,0)
31.78	2.8155	32.6	(1,1,0)
31.84	2.8105	37.4	(1,0,3)
32.59	2.7477	6.3	(1,-1,-1)
32.64	2.7433	5.8	(1,1,-1)
32.68	2.7403	5.4	(1,1,1)
32.69	2.7396	5.1	(1,-1,1)

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Energy Properties

Formation Energy/atom

-3.11099

eV/atom

Energy/atom

-8.29100

eV/atom

Energy above Hull

0.2839

eV/atom

Uncorrected Energy

-7.8903

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

3.0511

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4674

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9782

J/mol·K

Ω Parameter

0.0468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0846

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-116.667

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8735

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

O-rich Multi-Component

Matrix Element

O · 0.583

Related Tasks

Related computation task IDs (2)

aaachqql aaaealiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048209

Reference Citation

The crystal structure and related material properties of Ba2Ti3O7 were obtained from the Materials Project database (MP-ID: mp-1048209, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ba2Ti3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95401741
_cell_length_b   4.01293278
_cell_length_c   12.06416926
_cell_angle_alpha   89.82922889
_cell_angle_beta   90.36365735
_cell_angle_gamma   90.04140429
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti3O7
_chemical_formula_sum   'Ba2 Ti3 O7'
_cell_volume   191.41990656
_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  0.50128000  0.49215000  0.82175000  1.0
  Ba  Ba1  1  0.50660100  0.48941600  0.17856000  1.0
  Ti  Ti2  1  0.00830600  0.97632600  0.67264300  1.0
  Ti  Ti3  1  0.01946600  0.97096200  0.32774400  1.0
  Ti  Ti4  1  0.00272800  0.99179600  0.00016700  1.0
  O  O5  1  0.00167100  0.49258800  0.00015700  1.0
  O  O6  1  0.48314500  0.01327900  0.66287000  1.0
  O  O7  1  0.49397900  0.00808200  0.33749300  1.0
  O  O8  1  0.98757900  0.52177800  0.66140300  1.0
  O  O9  1  0.99821100  0.51621300  0.33891800  1.0
  O  O10  1  0.99968500  0.99571100  0.83410700  1.0
  O  O11  1  0.00427300  0.99317100  0.16620500  1.0

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