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KTiF4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-882700 · Space group: Immm (#71)

Basic Information

Formula
KTiF4
MP-ID
mp-882700
Elements
3
Sites
12
Density
2.6217
g/cm³
Volume
206.43
ų
Cell a
7.6496
Å
Cell b
7.6496
Å
Cell c
4.0406
Å
α Angle
75.17
°
β Angle
75.17
°
γ Angle
66.50
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.81 6.9087 11.9 (1,0,0)
14.54 6.0903 63.4 (1,1,0)
21.18 4.1943 4.8 (1,-1,0)
23.12 3.8468 36.1 (0,0,1)
23.27 3.8232 36.4 (1,1,1)
24.36 3.6546 87.7 (2,1,0)
24.45 3.6402 61.0 (1,0,1)
25.79 3.4544 100.0 (2,0,0)
28.45 3.1375 1.6 (1,0,-1)
28.69 3.1119 2.2 (2,1,1)
31.07 2.8788 4.3 (1,1,-1)
31.40 2.8493 3.4 (2,2,1)
31.56 2.8350 14.1 (1,-1,1)
31.67 2.8255 12.0 (2,0,1)
32.86 2.7253 7.5 (2,-1,0)
36.46 2.4642 12.1 (3,1,0)
37.91 2.3735 5.6 (2,0,-1)
38.18 2.3569 5.0 (3,1,1)
38.48 2.3395 3.7 (3,2,0)
38.73 2.3251 1.0 (3,2,1)
39.12 2.3029 16.0 (3,0,0)
39.18 2.2993 26.8 (2,-1,1)
41.92 2.1553 10.9 (2,-1,-1)
42.09 2.1469 12.8 (3,0,1)
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Energy Properties

Formation Energy/atom
-3.44967
eV/atom
Energy/atom
-6.23053
eV/atom
Energy above Hull
0.0455
eV/atom
Uncorrected Energy
-8.6791
eV/atom
Volume/atom
17.20
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
2.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009690
μB/ų

Elastic Properties

KVRH
35.497
GPa
GVRH
13.954
GPa
Young's Modulus E
37.012
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.544
Vickers Hardness Est.
0.135
GPa
Ductility
Brittle
Anisotropy
1.242
Lame λ
26.194
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
70.230%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3362
smaller = more stable mixing
VEC
4.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.555
Family
F-rich Multi-Component
Matrix Element
F · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2420
Homogeneous Poisson ν
0.3260
Debye Temperature
448.5
K
Sound Velocity
2,585.7
m/s
Homogeneity
0.3260

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-882700
Reference Citation

The crystal structure and related material properties of KTiF4 were obtained from the Materials Project database (MP-ID: mp-882700, 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_KTiF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64954955
_cell_length_b   7.64954955
_cell_length_c   4.04063503
_cell_angle_alpha   75.17293268
_cell_angle_beta   75.17293268
_cell_angle_gamma   66.50207434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiF4
_chemical_formula_sum   'K2 Ti2 F8'
_cell_volume   206.43196860
_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
  K  K0  1  0.31109251  0.31109251  0.68359881  1.0
  K  K1  1  0.68890749  0.68890749  0.31640119  1.0
  Ti  Ti2  1  0.80620439  0.19379561  -0.00000000  1.0
  Ti  Ti3  1  0.19379561  0.80620439  -0.00000000  1.0
  F  F4  1  0.89827486  0.89827486  0.09811674  1.0
  F  F5  1  0.81003162  0.44857533  0.87418540  1.0
  F  F6  1  0.44857533  0.81003162  0.87418540  1.0
  F  F7  1  0.79430400  0.20569600  0.50000000  1.0
  F  F8  1  0.20569600  0.79430400  0.50000000  1.0
  F  F9  1  0.55142467  0.18996838  0.12581460  1.0
  F  F10  1  0.18996838  0.55142467  0.12581460  1.0
  F  F11  1  0.10172514  0.10172514  0.90188326  1.0
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