Basic Information
Formula
KTi16O32
MP-ID
mp-879635
Elements
3
Sites
49
Density
3.4680
g/cm³
Volume
630.59
ų
Cell a
8.5362
Å
Cell b
8.5366
Å
Cell c
10.4136
Å
α Angle
112.04
°
β Angle
102.64
°
γ Angle
105.95
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.83 | 9.0002 | 2.3 | (0,0,1) |
| 11.56 | 7.6529 | 2.1 | (1,0,0) |
| 11.56 | 7.6523 | 1.4 | (0,1,-1) |
| 12.17 | 7.2700 | 1.6 | (0,1,0) |
| 12.18 | 7.2686 | 2.1 | (1,0,-1) |
| 13.07 | 6.7721 | 1.3 | (1,-1,0) |
| 17.25 | 5.1403 | 65.7 | (1,-1,-1) |
| 17.25 | 5.1401 | 9.6 | (1,1,-1) |
| 17.72 | 5.0056 | 31.2 | (1,0,1) |
| 17.72 | 5.0047 | 100.0 | (0,1,-2) |
| 18.92 | 4.6896 | 1.0 | (1,0,-2) |
| 21.56 | 4.1226 | 17.7 | (2,-1,0) |
| 24.49 | 3.6350 | 21.2 | (0,2,0) |
| 24.49 | 3.6343 | 75.9 | (2,0,-2) |
| 27.74 | 3.2162 | 9.7 | (0,1,2) |
| 27.74 | 3.2157 | 33.3 | (1,0,-3) |
| 32.85 | 2.7264 | 6.4 | (0,3,-2) |
| 32.85 | 2.7263 | 1.7 | (3,0,-1) |
| 34.91 | 2.5701 | 15.0 | (2,-2,-2) |
| 35.15 | 2.5529 | 8.3 | (2,-3,0) |
| 35.16 | 2.5527 | 6.0 | (3,-2,-1) |
| 35.88 | 2.5028 | 1.1 | (2,0,2) |
| 35.88 | 2.5027 | 1.7 | (3,-1,1) |
| 35.88 | 2.5025 | 1.1 | (1,-3,3) |
Energy Properties
Formation Energy/atom
-0.98694
eV/atom
Energy/atom
-6.81947
eV/atom
Energy above Hull
2.4764
eV/atom
Uncorrected Energy
-6.3708
eV/atom
Volume/atom
12.87
ų
c/a Ratio
1.2199
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7298
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.653
Element Family
Metalloid-Nonmetal
Solute Fraction
0.347
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-879635
Reference Citation
The crystal structure and related material properties of KTi16O32 were obtained from the Materials Project database (MP-ID: mp-879635, 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_KTi16O32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53623400
_cell_length_b 8.53661754
_cell_length_c 10.41363398
_cell_angle_alpha 112.04458011
_cell_angle_beta 102.64098497
_cell_angle_gamma 105.95426673
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTi16O32
_chemical_formula_sum 'K1 Ti16 O32'
_cell_volume 630.58794938
_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 0.50000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.17876900 0.51767400 0.00310900 1.0
Ti Ti2 1 0.42752700 0.01678900 0.75382000 1.0
Ti Ti3 1 0.41383800 0.59792500 0.11025200 1.0
Ti Ti4 1 0.83461300 0.90138000 0.64047700 1.0
Ti Ti5 1 0.58616200 0.40207500 0.88974800 1.0
Ti Ti6 1 0.09298900 0.40695300 0.38825500 1.0
Ti Ti7 1 0.82123100 0.48232600 0.99689100 1.0
Ti Ti8 1 0.06644000 0.98242900 0.74953100 1.0
Ti Ti9 1 0.67874300 0.51718000 0.50336500 1.0
Ti Ti10 1 0.93356000 0.01757100 0.25046900 1.0
Ti Ti11 1 0.16538700 0.09862000 0.35952300 1.0
Ti Ti12 1 0.66180000 0.09622500 0.86110900 1.0
Ti Ti13 1 0.90701100 0.59304700 0.61174500 1.0
Ti Ti14 1 0.33820000 0.90377500 0.13889100 1.0
Ti Ti15 1 0.32125700 0.48282000 0.49663500 1.0
Ti Ti16 1 0.57247300 0.98321100 0.24618000 1.0
O O17 1 0.08350500 0.69786200 0.96824700 1.0
O O18 1 0.37804700 0.70842500 0.99804100 1.0
O O19 1 0.26541900 0.31614300 0.02994600 1.0
O O20 1 0.76483900 0.31484500 0.52965100 1.0
O O21 1 0.51557500 0.81584000 0.78017600 1.0
O O22 1 0.73458100 0.68385700 0.97005400 1.0
O O23 1 0.60764600 0.53696900 0.75733800 1.0
O O24 1 0.35843500 0.03749800 0.00707100 1.0
O O25 1 0.85515900 0.03593600 0.50773300 1.0
O O26 1 0.10343700 0.53315000 0.25918400 1.0
O O27 1 0.87561200 0.79344400 0.75040200 1.0
O O28 1 0.12257300 0.29181500 0.50171200 1.0
O O29 1 0.62195300 0.29157500 0.00195900 1.0
O O30 1 0.33317600 0.19783600 0.71849500 1.0
O O31 1 0.58226800 0.69876800 0.46908800 1.0
O O32 1 0.83106800 0.19631400 0.22049500 1.0
O O33 1 0.16893200 0.80368600 0.77950500 1.0
O O34 1 0.41773200 0.30123200 0.53091200 1.0
O O35 1 0.91649500 0.30213800 0.03175300 1.0
O O36 1 0.87742700 0.70818500 0.49828800 1.0
O O37 1 0.12438800 0.20655600 0.24959800 1.0
O O38 1 0.62769900 0.20800200 0.74836900 1.0
O O39 1 0.14484100 0.96406400 0.49226700 1.0
O O40 1 0.64156500 0.96250200 0.99292900 1.0
O O41 1 0.89656300 0.46685000 0.74081600 1.0
O O42 1 0.39235400 0.46303100 0.24266200 1.0
O O43 1 0.01490400 0.81507300 0.28026000 1.0
O O44 1 0.98509600 0.18492700 0.71974000 1.0
O O45 1 0.48442500 0.18416000 0.21982400 1.0
O O46 1 0.23516100 0.68515500 0.47034900 1.0
O O47 1 0.37230100 0.79199800 0.25163100 1.0
O O48 1 0.66682400 0.80216400 0.28150500 1.0
