KTi2F7

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976271 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

KTi2F7

MP-ID

mp-976271

Elements

Sites

Density

3.2803

g/cm³

Volume

135.57

Å³

Cell a

6.1548

Cell b

6.1548

Cell c

4.0006

α Angle

90.00

β Angle

90.00

γ Angle

116.54

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
16.10	5.5060	1.6	(1,0,-1,0)
16.94	5.2349	58.3	(1,-1,0,0)
22.22	4.0006	100.0	(0,0,0,1)
27.56	3.2367	82.4	(1,1,-2,0)
27.56	3.2365	67.8	(1,0,-1,1)
28.07	3.1787	52.9	(1,-1,0,1)
29.07	3.0720	89.9	(2,-1,-1,0)
32.52	2.7530	4.5	(2,0,-2,0)
35.68	2.5163	2.1	(1,1,-2,1)
36.89	2.4365	10.2	(2,-1,-1,1)
39.74	2.2679	13.7	(2,0,-2,1)
41.22	2.1903	19.7	(2,-2,0,1)
42.79	2.1134	11.1	(2,1,-3,0)
44.52	2.0353	36.3	(3,-1,-2,0)
45.34	2.0003	71.9	(0,0,0,2)
45.53	1.9923	25.8	(3,-2,-1,0)
48.73	1.8687	46.9	(2,1,-3,1)
48.73	1.8685	6.0	(1,-1,0,2)
49.67	1.8353	58.2	(3,0,-3,0)
50.30	1.8140	2.5	(3,-1,-2,1)
51.22	1.7834	37.7	(3,-2,-1,1)
52.44	1.7450	18.7	(3,-3,0,0)
53.88	1.7016	21.3	(1,1,-2,2)
54.76	1.6763	26.1	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-3.53229

eV/atom

Energy/atom

-6.56473

eV/atom

Energy above Hull

0.0324

eV/atom

Uncorrected Energy

-6.2413

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

0.6500

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014760

μB/Å³

Elastic Properties

K_VRH

83.985

GPa

G_VRH

38.463

GPa

Young's Modulus E

100.107

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.184

Vickers Hardness Est.

3.784

GPa

Ductility

Brittle

Anisotropy

1.522

Lame λ

58.343

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.700

Element Family

Metalloid-Nonmetal

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

67.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2421

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

0.7298

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.611

Family

F-rich Multi-Component

Matrix Element

F · 0.700

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5220

Homogeneous Poisson ν

0.3010

Debye Temperature

672.8

Sound Velocity

3,825.4

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (5)

aaaddscv aaadnbno aaadsthx aaaerkou aaafcpng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976271

Reference Citation

The crystal structure and related material properties of KTi2F7 were obtained from the Materials Project database (MP-ID: mp-976271, 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_KTi2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15475927
_cell_length_b   6.15475927
_cell_length_c   4.00061600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.54334736
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2F7
_chemical_formula_sum   'K1 Ti2 F7'
_cell_volume   135.57394095
_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
  Ti  Ti1  1  0.69322800  0.30677200  0.50000000  1.0
  Ti  Ti2  1  0.30677200  0.69322800  0.50000000  1.0
  F  F3  1  0.95589300  0.66625900  0.50000000  1.0
  F  F4  1  0.69791100  0.30208900  0.00000000  1.0
  F  F5  1  0.66625900  0.95589300  0.50000000  1.0
  F  F6  1  0.50000000  0.50000000  0.50000000  1.0
  F  F7  1  0.33374100  0.04410700  0.50000000  1.0
  F  F8  1  0.30208900  0.69791100  0.00000000  1.0
  F  F9  1  0.04410700  0.33374100  0.50000000  1.0

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