Basic Information
Formula
KTiO3
MP-ID
mp-1180658
Elements
3
Sites
20
Density
3.1892
g/cm³
Volume
281.09
ų
Cell a
5.7987
Å
Cell b
5.7987
Å
Cell c
9.6530
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.66 | 5.0218 | 42.1 | (1,0,-1,0) |
| 18.38 | 4.8265 | 7.7 | (0,0,0,2) |
| 19.93 | 4.4550 | 30.3 | (1,0,-1,1) |
| 25.60 | 3.4798 | 11.8 | (1,0,-1,2) |
| 30.84 | 2.8993 | 100.0 | (2,-1,-1,0) |
| 33.06 | 2.7092 | 68.0 | (1,0,-1,3) |
| 36.14 | 2.4854 | 5.8 | (2,-1,-1,2) |
| 36.99 | 2.4300 | 3.8 | (2,0,-2,1) |
| 37.26 | 2.4133 | 11.3 | (0,0,0,4) |
| 40.50 | 2.2275 | 52.8 | (2,0,-2,2) |
| 41.52 | 2.1751 | 5.0 | (1,0,-1,4) |
| 45.84 | 1.9795 | 63.6 | (2,0,-2,3) |
| 52.60 | 1.7399 | 11.0 | (2,0,-2,4) |
| 54.84 | 1.6739 | 15.6 | (3,0,-3,0) |
| 55.73 | 1.6493 | 1.2 | (3,0,-3,1) |
| 56.27 | 1.6348 | 36.8 | (3,-1,-2,3) |
| 57.26 | 1.6088 | 1.7 | (0,0,0,6) |
| 58.35 | 1.5815 | 1.3 | (3,0,-3,2) |
| 60.42 | 1.5321 | 9.2 | (1,0,-1,6) |
| 60.49 | 1.5305 | 2.9 | (2,0,-2,5) |
| 62.23 | 1.4919 | 7.6 | (3,-1,-2,4) |
| 64.25 | 1.4497 | 18.1 | (4,-2,-2,0) |
| 64.25 | 1.4497 | 9.1 | (2,2,-4,0) |
| 66.46 | 1.4068 | 6.9 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
-2.65254
eV/atom
Energy/atom
-7.42669
eV/atom
Energy above Hull
0.0994
eV/atom
Uncorrected Energy
-7.0145
eV/atom
Volume/atom
14.05
ų
c/a Ratio
1.6647
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9828
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.014170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0402
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.193%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1303
smaller = more stable mixing
VEC
3.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-96.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1180658
Reference Citation
The crystal structure and related material properties of KTiO3 were obtained from the Materials Project database (MP-ID: mp-1180658, 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
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Raw CIF Data
# generated using pymatgen
data_KTiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79865428
_cell_length_b 5.79865428
_cell_length_c 9.65299700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000324
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTiO3
_chemical_formula_sum 'K4 Ti4 O12'
_cell_volume 281.09118249
_cell_formula_units_Z 4
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 0.00000000 0.50000000 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
K K2 1 0.66666700 0.33333300 0.25000000 1.0
K K3 1 0.33333300 0.66666700 0.75000000 1.0
Ti Ti4 1 0.33333300 0.66666700 0.40604900 1.0
Ti Ti5 1 0.66666700 0.33333300 0.59395100 1.0
Ti Ti6 1 0.66666700 0.33333300 0.90604900 1.0
Ti Ti7 1 0.33333300 0.66666700 0.09395100 1.0
O O8 1 0.50000000 0.50000000 0.50000000 1.0
O O9 1 0.50000000 0.00000000 0.50000000 1.0
O O10 1 0.00000000 0.50000000 0.50000000 1.0
O O11 1 0.50000000 0.50000000 0.00000000 1.0
O O12 1 0.50000000 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.50000000 0.00000000 1.0
O O14 1 0.19516800 0.80483200 0.25000000 1.0
O O15 1 0.19516800 0.39033700 0.25000000 1.0
O O16 1 0.60966300 0.80483200 0.25000000 1.0
O O17 1 0.80483200 0.19516800 0.75000000 1.0
O O18 1 0.80483200 0.60966300 0.75000000 1.0
O O19 1 0.39033700 0.19516800 0.75000000 1.0
