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KTbO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981313 · Space group: Pm-3m (#221)

Basic Information

Formula
KTbO3
MP-ID
mp-981313
Elements
3
Sites
5
Density
4.4986
g/cm³
Volume
90.81
ų
Cell a
4.4948
Å
Cell b
4.4948
Å
Cell c
4.4948
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 14)
2θd (Å)Ihkl
19.75 4.4948 63.2 (1,0,0)
28.07 3.1783 100.0 (1,1,0)
34.56 2.5951 5.2 (1,1,1)
40.12 2.2474 35.1 (2,0,0)
45.10 2.0102 30.2 (2,1,0)
49.68 1.8350 41.5 (2,1,1)
58.04 1.5892 21.9 (2,2,0)
61.93 1.4983 14.7 (3,0,0)
65.69 1.4214 17.9 (3,1,0)
69.34 1.3553 3.4 (3,1,1)
72.90 1.2976 7.0 (2,2,2)
76.40 1.2467 6.4 (3,2,0)
79.84 1.2013 20.8 (3,2,1)
86.64 1.1237 3.3 (4,0,0)
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Energy Properties

Formation Energy/atom
-2.27293
eV/atom
Energy/atom
-6.39555
eV/atom
Energy above Hull
0.2744
eV/atom
Uncorrected Energy
-5.9834
eV/atom
Volume/atom
18.16
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9996
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.022020
μB/ų

Elastic Properties

KVRH
54.299
GPa
GVRH
2.471
GPa
Young's Modulus E
7.302
GPa
Poisson Ratio ν
0.478
Pugh Ratio K/G
21.975
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-12.084
Lame λ
52.652
GPa

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
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
59.868%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2182
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.311
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-12.0840
Homogeneous Poisson ν
0.4780
Homogeneity
0.4780

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-981313
Reference Citation

The crystal structure and related material properties of KTbO3 were obtained from the Materials Project database (MP-ID: mp-981313, 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_KTbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49484400
_cell_length_b   4.49484400
_cell_length_c   4.49484400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTbO3
_chemical_formula_sum   'K1 Tb1 O3'
_cell_volume   90.81213175
_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  0.00000000  0.00000000  1.0
  Tb  Tb1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0
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