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Ba2Ti6O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7733 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ti6O13
MP-ID
mp-7733
Elements
3
Sites
21
Density
4.7575
g/cm³
Volume
268.71
ų
Cell a
7.7765
Å
Cell b
7.7765
Å
Cell c
9.1064
Å
α Angle
82.16
°
β Angle
82.16
°
γ Angle
29.53
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.81 9.0153 20.4 (0,0,1)
14.32 6.1848 6.0 (1,1,1)
16.48 5.3798 36.6 (1,1,-1)
19.69 4.5077 63.0 (0,0,2)
21.56 4.1222 18.8 (1,1,2)
23.22 3.8302 8.3 (1,0,0)
24.49 3.6353 11.6 (1,1,-2)
24.55 3.6257 44.4 (2,2,1)
25.60 3.4801 8.1 (1,0,-1)
27.18 3.2811 28.9 (2,2,-1)
28.83 3.0971 83.7 (2,1,0)
28.87 3.0924 25.4 (2,2,2)
29.66 3.0117 100.0 (2,1,1)
29.73 3.0051 20.5 (0,0,3)
30.06 2.9725 64.7 (1,0,2)
30.47 2.9340 32.1 (1,1,3)
31.19 2.8679 58.5 (1,0,-2)
31.35 2.8529 77.1 (2,1,-1)
33.31 2.6899 17.0 (2,2,-2)
33.64 2.6645 28.7 (2,1,2)
33.70 2.6594 23.8 (1,1,-3)
35.65 2.5183 3.0 (2,2,3)
36.16 2.4839 32.5 (3,3,1)
36.20 2.4815 2.9 (3,3,0)
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Energy Properties

Formation Energy/atom
-3.48935
eV/atom
Energy/atom
-8.99099
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2574
eV/atom
Volume/atom
12.80
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.2896
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004800
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.619
Element Family
Metalloid-Nonmetal
Solute Fraction
0.381
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8788
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3059
J/mol·K
Ω Parameter
0.0353
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.880%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0165
smaller = more stable mixing
VEC
3.810
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-141.497
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7999
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.585
Family
O-rich Multi-Component
Matrix Element
O · 0.619

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7733
Reference Citation

The crystal structure and related material properties of Ba2Ti6O13 were obtained from the Materials Project database (MP-ID: mp-7733, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba2Ti6O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77652290
_cell_length_b   7.77652290
_cell_length_c   9.10641651
_cell_angle_alpha   82.15857940
_cell_angle_beta   82.15857940
_cell_angle_gamma   29.52886897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ti6O13
_chemical_formula_sum   'Ba2 Ti6 O13'
_cell_volume   268.70611161
_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  0.05218482  0.05218482  0.22079293  1.0
  Ba  Ba1  1  0.94781518  0.94781518  0.77920707  1.0
  Ti  Ti2  1  0.66940480  0.66940480  0.55628894  1.0
  Ti  Ti3  1  0.33059520  0.33059520  0.44371106  1.0
  Ti  Ti4  1  0.25216605  0.25216605  0.77660073  1.0
  Ti  Ti5  1  0.74783395  0.74783395  0.22339927  1.0
  Ti  Ti6  1  0.62150209  0.62150209  0.89992681  1.0
  Ti  Ti7  1  0.37849791  0.37849791  0.10007319  1.0
  O  O8  1  0.50000000  0.50000000  -0.00000000  1.0
  O  O9  1  0.42851397  0.42851397  0.30204083  1.0
  O  O10  1  0.57148603  0.57148603  0.69795917  1.0
  O  O11  1  0.36886181  0.36886181  0.62210520  1.0
  O  O12  1  0.63113819  0.63113819  0.37789480  1.0
  O  O13  1  0.32641057  0.32641057  0.92042886  1.0
  O  O14  1  0.67358943  0.67358943  0.07957114  1.0
  O  O15  1  0.19917706  0.19917706  0.56927678  1.0
  O  O16  1  0.87351954  0.87351954  0.11108848  1.0
  O  O17  1  0.12648046  0.12648046  0.88891152  1.0
  O  O18  1  0.25903379  0.25903379  0.24649205  1.0
  O  O19  1  0.74096621  0.74096621  0.75350795  1.0
  O  O20  1  0.80082294  0.80082294  0.43072322  1.0
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