BaTi8O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759489 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

BaTi8O16

MP-ID

mp-759489

Elements

Sites

Density

4.1452

g/cm³

Volume

621.93

Å³

Cell a

10.4724

Cell b

10.4724

Cell c

14.3209

α Angle

48.76

β Angle

48.76

γ Angle

33.05

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic C

Stability

Yes

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.14	7.2896	4.5	(1,1,0)
12.37	7.1560	5.2	(1,1,2)
16.07	5.5149	39.8	(1,0,0)
16.11	5.5001	40.3	(1,0,1)
17.05	5.1990	12.0	(0,0,2)
17.67	5.0191	22.7	(2,2,2)
20.09	4.4194	22.5	(1,0,-1)
20.20	4.3966	25.9	(1,0,2)
20.36	4.3623	25.9	(2,1,1)
20.46	4.3403	20.9	(2,1,2)
23.63	3.7658	20.2	(2,1,0)
23.90	3.7239	18.6	(2,1,3)
24.42	3.6448	26.1	(2,2,0)
24.89	3.5780	26.2	(2,2,4)
26.44	3.3706	16.0	(1,0,-2)
26.58	3.3538	13.7	(1,0,3)
27.06	3.2957	13.1	(3,2,2)
27.06	3.2950	45.2	(1,1,-2)
27.19	3.2799	15.9	(3,2,3)
27.38	3.2576	100.0	(1,1,4)
27.86	3.2025	98.8	(3,3,2)
28.17	3.1681	45.2	(3,3,4)
29.21	3.0573	13.3	(2,1,-1)
29.58	3.0200	7.5	(2,1,4)

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Energy Properties

Formation Energy/atom

-3.48515

eV/atom

Energy/atom

-9.25516

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.8155

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0039

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4766

J/mol·K

Ω Parameter

0.0275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

50.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9546

smaller = more stable mixing

VEC

3.920

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-163.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

O-rich Multi-Component

Matrix Element

O · 0.640

Related Tasks

Related computation task IDs (2)

aaabzdva aaaedlpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759489

Reference Citation

The crystal structure and related material properties of BaTi8O16 were obtained from the Materials Project database (MP-ID: mp-759489, database version v2026.09.28).

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

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Raw CIF Data

# generated using pymatgen
data_BaTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47242178
_cell_length_b   10.47242178
_cell_length_c   14.32088778
_cell_angle_alpha   48.75949055
_cell_angle_beta   48.75949055
_cell_angle_gamma   33.05080486
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi8O16
_chemical_formula_sum   'Ba2 Ti16 O32'
_cell_volume   621.93039094
_cell_formula_units_Z   2
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  0.98065400  0.01934600  0.50000000  1.0
  Ba  Ba1  1  0.72933700  0.27066300  0.00000000  1.0
  Ti  Ti2  1  0.33804300  0.84075200  0.67059200  1.0
  Ti  Ti3  1  0.84401800  0.34142700  0.65942500  1.0
  Ti  Ti4  1  0.41174000  0.41018200  0.82808300  1.0
  Ti  Ti5  1  0.90630700  0.90851800  0.84159700  1.0
  Ti  Ti6  1  0.48423900  0.98183300  0.85576600  1.0
  Ti  Ti7  1  0.99267800  0.49429500  0.85041300  1.0
  Ti  Ti8  1  0.73232000  0.73409500  0.35529700  1.0
  Ti  Ti9  1  0.24423400  0.24182400  0.35094500  1.0
  Ti  Ti10  1  0.75817600  0.75576600  0.64905500  1.0
  Ti  Ti11  1  0.26590500  0.26768000  0.64470300  1.0
  Ti  Ti12  1  0.01816700  0.51576100  0.14423400  1.0
  Ti  Ti13  1  0.50570500  0.00732200  0.14958700  1.0
  Ti  Ti14  1  0.09148200  0.09369300  0.15840300  1.0
  Ti  Ti15  1  0.58981800  0.58826000  0.17191700  1.0
  Ti  Ti16  1  0.15924800  0.66195700  0.32940800  1.0
  Ti  Ti17  1  0.65857300  0.15598200  0.34057500  1.0
  O  O18  1  0.53193500  0.52464000  0.79316000  1.0
  O  O19  1  0.02208300  0.03275800  0.79571500  1.0
  O  O20  1  0.11373300  0.60292300  0.95887100  1.0
  O  O21  1  0.60738000  0.11561100  0.96030800  1.0
  O  O22  1  0.14175700  0.13505800  0.53965800  1.0
  O  O23  1  0.63721100  0.64596400  0.54109600  1.0
  O  O24  1  0.72678000  0.21810800  0.70415300  1.0
  O  O25  1  0.21749200  0.72593700  0.70721000  1.0
  O  O26  1  0.31104200  0.29982600  0.84839900  1.0
  O  O27  1  0.80385600  0.81258800  0.84379700  1.0
  O  O28  1  0.05090100  0.56037600  0.34799100  1.0
  O  O29  1  0.56296100  0.05301900  0.34405500  1.0
  O  O30  1  0.17513600  0.18254900  0.84002600  1.0
  O  O31  1  0.68112600  0.67164200  0.84110600  1.0
  O  O32  1  0.93244400  0.42414900  0.34039600  1.0
  O  O33  1  0.42157100  0.93170800  0.34082500  1.0
  O  O34  1  0.57585100  0.06755600  0.65960400  1.0
  O  O35  1  0.06829200  0.57842900  0.65917500  1.0
  O  O36  1  0.32835800  0.31887400  0.15889400  1.0
  O  O37  1  0.81745100  0.82486400  0.15997400  1.0
  O  O38  1  0.43962400  0.94909900  0.65200900  1.0
  O  O39  1  0.94698100  0.43703900  0.65594500  1.0
  O  O40  1  0.18741200  0.19614400  0.15620300  1.0
  O  O41  1  0.70017400  0.68895800  0.15160100  1.0
  O  O42  1  0.27406300  0.78250800  0.29279000  1.0
  O  O43  1  0.78189200  0.27322000  0.29584700  1.0
  O  O44  1  0.86494200  0.85824300  0.46034200  1.0
  O  O45  1  0.35403600  0.36278900  0.45890400  1.0
  O  O46  1  0.88438900  0.39262000  0.03969200  1.0
  O  O47  1  0.39707700  0.88626700  0.04112900  1.0
  O  O48  1  0.96724200  0.97791700  0.20428500  1.0
  O  O49  1  0.47536000  0.46806500  0.20684000  1.0

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