TiTl2W

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631374 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiTl2W

MP-ID

mp-631374

Elements

Sites

Density

13.5749

g/cm³

Volume

78.35

Å³

Cell a

4.8030

Cell b

4.8030

Cell c

4.8030

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 13)

2θ	d (Å)	I	hkl
22.67	3.9216	10.5	(1,0,0)
26.24	3.3962	9.0	(1,1,0)
37.45	2.4015	100.0	(2,1,1)
44.23	2.0480	5.9	(2,2,1)
46.30	1.9608	2.8	(2,0,0)
54.00	1.6981	17.6	(2,2,0)
59.30	1.5583	2.6	(3,1,1)
61.00	1.5188	3.9	(3,2,1)
67.56	1.3865	35.9	(3,1,0)
72.28	1.3072	1.9	(3,3,1)
79.89	1.2007	11.3	(4,2,2)
84.36	1.1481	2.0	(4,2,1)
85.84	1.1321	2.0	(4,1,1)

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Energy Properties

Formation Energy/atom

0.79243

eV/atom

Energy/atom

-41.87361

eV/atom

Energy above Hull

0.8037

eV/atom

Uncorrected Energy

-5.6010

eV/atom

Volume/atom

19.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

116.490

GPa

G_VRH

-352.409

GPa

Young's Modulus E

GPa

Poisson Ratio ν

-179.362

Pugh Ratio K/G

-0.331

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.148

Lame λ

351.429

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tl · 0.500

Element Family

PostTransition-Noble

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

0.7952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.813%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3336

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

18.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Tl-rich Multi-Component

Matrix Element

Tl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.1480

Homogeneous Poisson ν

-179.3620

Homogeneity

-179.3620

Related Tasks

Related computation task IDs (5)

aaadcqsg aaadnupj aaadwory aaaetenk aaafxfgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631374

Reference Citation

The crystal structure and related material properties of TiTl2W were obtained from the Materials Project database (MP-ID: mp-631374, 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_TiTl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80297190
_cell_length_b   4.80297190
_cell_length_c   4.80297190
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2W
_chemical_formula_sum   'Ti1 Tl2 W1'
_cell_volume   78.34569534
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl1  1  0.75000000  0.75000000  0.75000000  1.0
  Tl  Tl2  1  0.25000000  0.25000000  0.25000000  1.0
  W  W3  1  0.50000000  0.50000000  0.50000000  1.0

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