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Ba4Ti3NbO12

High-Entropy Materials HEA

MP-ID: mp-3297148 · Space group: R-3m (#166)

Basic Information

Formula
Ba4Ti3NbO12
MP-ID
mp-3297148
Elements
4
Sites
20
Density
6.1448
g/cm³
Volume
264.24
ų
Cell a
9.9061
Å
Cell b
9.9061
Å
Cell c
9.9061
Å
α Angle
33.53
°
β Angle
33.53
°
γ Angle
33.53
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.47 9.3403 1.2 (1,1,1)
18.20 4.8743 1.7 (1,0,0)
19.02 4.6671 1.6 (1,1,0)
21.99 4.0425 14.5 (1,2,1)
21.99 4.0425 7.2 (2,1,1)
23.99 3.7099 1.8 (2,2,1)
31.28 2.8592 99.7 (3,3,2)
31.30 2.8577 100.0 (1,0,-1)
38.56 2.3351 9.1 (4,4,4)
38.58 2.3335 27.2 (2,2,0)
44.84 2.0212 44.6 (2,4,2)
44.84 2.0212 22.3 (4,2,2)
50.47 1.8082 2.0 (4,5,3)
50.47 1.8082 3.9 (5,4,3)
50.49 1.8075 3.9 (1,3,0)
50.49 1.8075 2.0 (3,1,0)
55.67 1.6510 19.1 (6,5,5)
55.70 1.6502 19.3 (4,1,3)
55.70 1.6502 19.3 (4,3,1)
55.71 1.6499 12.9 (1,1,-2)
55.71 1.6499 6.4 (2,-1,-1)
65.27 1.4296 19.8 (6,6,4)
65.30 1.4289 6.7 (0,2,-2)
65.30 1.4289 13.4 (2,0,-2)
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Energy Properties

Formation Energy/atom
-3.28338
eV/atom
Energy/atom
-15.34419
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3442
eV/atom
Volume/atom
13.21
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.6280
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002380
μB/ų

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
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
0.0812
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.170%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1066
smaller = more stable mixing
VEC
3.650
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-71.940
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297148
Reference Citation

The crystal structure and related material properties of Ba4Ti3NbO12 were obtained from the Materials Project database (MP-ID: mp-3297148, 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_Ba4Ti3NbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.90604666
_cell_length_b   9.90604702
_cell_length_c   9.90604713
_cell_angle_alpha   33.53447632
_cell_angle_beta   33.53447166
_cell_angle_gamma   33.53447166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4Ti3NbO12
_chemical_formula_sum   'Ba4 Ti3 Nb1 O12'
_cell_volume   264.23833191
_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  0.37410564  0.37410564  0.37410564  1.0
  Ba  Ba1  1  0.12389018  0.12389018  0.12389018  1.0
  Ba  Ba2  1  0.87610982  0.87610982  0.87610982  1.0
  Ba  Ba3  1  0.62589436  0.62589436  0.62589436  1.0
  Ti  Ti4  1  0.25251253  0.25251253  0.25251253  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.74748747  0.74748747  0.74748747  1.0
  Nb  Nb7  1  0.50000000  0.50000000  0.50000000  1.0
  O  O8  1  0.12532015  0.62461941  0.12532015  1.0
  O  O9  1  0.87467985  0.37538059  0.87467985  1.0
  O  O10  1  0.62576250  0.12237046  0.62576250  1.0
  O  O11  1  0.37423750  0.87762954  0.37423750  1.0
  O  O12  1  0.87467985  0.87467985  0.37538059  1.0
  O  O13  1  0.62576250  0.62576250  0.12237046  1.0
  O  O14  1  0.37423750  0.37423750  0.87762954  1.0
  O  O15  1  0.12532015  0.12532015  0.62461941  1.0
  O  O16  1  0.37538059  0.87467985  0.87467985  1.0
  O  O17  1  0.12237046  0.62576250  0.62576250  1.0
  O  O18  1  0.87762954  0.37423750  0.37423750  1.0
  O  O19  1  0.62461941  0.12532015  0.12532015  1.0
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