KTi2Bi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631473 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

KTi2Bi

MP-ID

mp-631473

Elements

Sites

Density

6.2739

g/cm³

Volume

91.00

Å³

Cell a

5.0487

Cell b

5.0487

Cell c

5.0487

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 14)

2θ	d (Å)	I	hkl
21.56	4.1223	52.5	(1,1,1)
24.94	3.5700	23.7	(1,1,0)
35.56	2.5244	100.0	(2,1,1)
41.97	2.1528	30.9	(2,2,1)
43.93	2.0611	7.6	(2,2,2)
51.18	1.7850	17.2	(2,2,0)
56.15	1.6380	13.8	(3,2,2)
57.75	1.5966	10.7	(3,2,1)
63.87	1.4574	34.9	(3,3,2)
68.26	1.3741	10.6	(3,3,3)
75.29	1.2622	10.8	(4,2,2)
79.40	1.2069	10.9	(4,3,2)
80.76	1.1900	5.6	(4,3,3)
86.14	1.1289	15.5	(4,3,1)

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Energy Properties

Formation Energy/atom

0.66615

eV/atom

Energy/atom

-21.93286

eV/atom

Energy above Hull

0.9201

eV/atom

Uncorrected Energy

-4.4653

eV/atom

Volume/atom

22.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

53.236

GPa

G_VRH

23.084

GPa

Young's Modulus E

60.506

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.306

Vickers Hardness Est.

1.720

GPa

Ductility

Brittle

Anisotropy

2.603

Lame λ

37.847

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

37.9831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.925%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4285

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.271

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.6030

Homogeneous Poisson ν

0.3110

Debye Temperature

234.6

Sound Velocity

2,145.4

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (5)

aaadoang aaadwfck aaadyezx aaaesczg aaafczmi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631473

Reference Citation

The crystal structure and related material properties of KTi2Bi were obtained from the Materials Project database (MP-ID: mp-631473, 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_KTi2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04873252
_cell_length_b   5.04873252
_cell_length_c   5.04873252
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Bi
_chemical_formula_sum   'K1 Ti2 Bi1'
_cell_volume   90.99805072
_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  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.75000000  0.75000000  0.75000000  1.0
  Ti  Ti2  1  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi3  1  0.00000000  0.00000000  0.00000000  1.0

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