KTi16O32

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757418 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

KTi16O32

MP-ID

mp-757418

Elements

Sites

Density

3.4680

g/cm³

Volume

630.59

Å³

Cell a

8.5366

Cell b

8.5362

Cell c

10.4136

α Angle

102.64

β Angle

112.04

γ Angle

105.95

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

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
9.83	9.0002	3.1	(0,0,1)
11.56	7.6529	2.3	(0,1,0)
11.56	7.6523	2.2	(1,0,-1)
12.17	7.2700	99.9	(1,0,0)
12.18	7.2686	100.0	(0,1,-1)
13.07	6.7721	1.7	(1,-1,0)
15.46	5.7303	1.2	(1,-1,-1)
17.25	5.1403	87.8	(1,-1,1)
17.25	5.1401	87.8	(1,1,-1)
24.49	3.6350	4.1	(2,0,0)
24.49	3.6343	4.0	(0,2,-2)
27.43	3.2512	62.9	(2,-1,1)
27.43	3.2511	12.7	(2,1,-1)
27.44	3.2508	12.7	(1,-2,2)
27.44	3.2507	63.0	(1,2,-2)
34.91	2.5701	20.0	(2,-2,2)
34.91	2.5700	20.1	(2,2,-2)
35.88	2.5028	21.3	(0,2,2)
35.88	2.5027	10.4	(1,-3,-1)
35.88	2.5027	10.4	(0,1,3)
35.88	2.5027	21.1	(2,-3,-1)
35.88	2.5027	10.4	(3,-2,-2)
35.88	2.5025	21.1	(3,-1,-3)
35.89	2.5024	21.2	(1,0,-4)

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Energy Properties

Formation Energy/atom

-3.42468

eV/atom

Energy/atom

-9.25721

eV/atom

Energy above Hull

0.0387

eV/atom

Uncorrected Energy

-8.8086

eV/atom

Volume/atom

12.87

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.8932

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.653

Element Family

Metalloid-Nonmetal

Solute Fraction

0.347

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7231

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0122

J/mol·K

Ω Parameter

0.0238

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.670%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9299

smaller = more stable mixing

VEC

3.939

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-170.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6582

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

O-rich Multi-Component

Matrix Element

O · 0.653

Related Tasks

Related computation task IDs (1)

aaacyvyx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757418

Reference Citation

The crystal structure and related material properties of KTi16O32 were obtained from the Materials Project database (MP-ID: mp-757418, 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

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Raw CIF Data

# generated using pymatgen
data_KTi16O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.53661700
_cell_length_b   8.53623361
_cell_length_c   10.41363399
_cell_angle_alpha   102.64098898
_cell_angle_beta   112.04457826
_cell_angle_gamma   105.95426344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi16O32
_chemical_formula_sum   'K1 Ti16 O32'
_cell_volume   630.58789155
_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
  K  K0  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.47610900  0.81501400  0.99689100  1.0
  Ti  Ti2  1  0.47557100  0.06483300  0.24618000  1.0
  Ti  Ti3  1  0.18157100  0.36565800  0.88974800  1.0
  Ti  Ti4  1  0.81766600  0.88443300  0.35952300  1.0
  Ti  Ti5  1  0.81842900  0.63434200  0.11025200  1.0
  Ti  Ti6  1  0.81653700  0.13050000  0.61174500  1.0
  Ti  Ti7  1  0.52389100  0.18498600  0.00310900  1.0
  Ti  Ti8  1  0.51850900  0.43449800  0.25046900  1.0
  Ti  Ti9  1  0.47609000  0.31452700  0.49663500  1.0
  Ti  Ti10  1  0.48149100  0.56550200  0.74953100  1.0
  Ti  Ti11  1  0.18233400  0.11556700  0.64047700  1.0
  Ti  Ti12  1  0.18155700  0.61598200  0.13889100  1.0
  Ti  Ti13  1  0.18346300  0.86950000  0.38825500  1.0
  Ti  Ti14  1  0.81844300  0.38401800  0.86110900  1.0
  Ti  Ti15  1  0.52391000  0.68547300  0.50336500  1.0
  Ti  Ti16  1  0.52442900  0.93516700  0.75382000  1.0
  O  O17  1  0.36564400  0.98000000  0.03175300  1.0
  O  O18  1  0.29549300  0.62587100  0.00195900  1.0
  O  O19  1  0.62396600  0.67469000  0.97005400  1.0
  O  O20  1  0.62585300  0.17585900  0.47034900  1.0
  O  O21  1  0.62380900  0.92407400  0.21982400  1.0
  O  O22  1  0.37603400  0.32531000  0.02994600  1.0
  O  O23  1  0.94835400  0.87767700  0.24266200  1.0
  O  O24  1  0.94836000  0.62742400  0.99292900  1.0
  O  O25  1  0.94859700  0.12937500  0.49226700  1.0
  O  O26  1  0.94848200  0.37819500  0.74081600  1.0
  O  O27  1  0.70575100  0.62358300  0.24959800  1.0
  O  O28  1  0.70476100  0.87400300  0.49828800  1.0
  O  O29  1  0.70450700  0.37412900  0.99804100  1.0
  O  O30  1  0.36517500  0.22983500  0.28150500  1.0
  O  O31  1  0.36305600  0.47955600  0.53091200  1.0
  O  O32  1  0.36269600  0.72794200  0.77950500  1.0
  O  O33  1  0.63730400  0.27205800  0.22049500  1.0
  O  O34  1  0.63694400  0.52044400  0.46908800  1.0
  O  O35  1  0.63435600  0.02000000  0.96824700  1.0
  O  O36  1  0.29523900  0.12599700  0.50171200  1.0
  O  O37  1  0.29424900  0.37641700  0.75040200  1.0
  O  O38  1  0.29526000  0.87556300  0.25163100  1.0
  O  O39  1  0.05140300  0.87062500  0.50773300  1.0
  O  O40  1  0.05164000  0.37257600  0.00707100  1.0
  O  O41  1  0.05151800  0.62180500  0.25918400  1.0
  O  O42  1  0.05164600  0.12232300  0.75733800  1.0
  O  O43  1  0.62440700  0.42457600  0.71974000  1.0
  O  O44  1  0.37559300  0.57542400  0.28026000  1.0
  O  O45  1  0.37619100  0.07592600  0.78017600  1.0
  O  O46  1  0.37414700  0.82414100  0.52965100  1.0
  O  O47  1  0.70474000  0.12443700  0.74836900  1.0
  O  O48  1  0.63482500  0.77016500  0.71849500  1.0

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