ScTl2W

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631406 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ScTl2W

MP-ID

mp-631406

Elements

Sites

Density

12.6758

g/cm³

Volume

83.52

Å³

Cell a

4.9065

Cell b

4.9065

Cell c

4.9065

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
22.19	4.0061	11.0	(1,1,1)
25.68	3.4694	9.3	(1,1,0)
36.63	2.4532	100.0	(2,1,1)
43.24	2.0921	6.1	(2,2,1)
45.27	2.0031	2.9	(2,2,2)
52.77	1.7347	17.7	(2,2,0)
57.93	1.5919	2.7	(3,1,1)
59.59	1.5516	4.0	(3,2,1)
65.95	1.4164	36.3	(3,1,0)
70.52	1.3354	2.0	(3,3,1)
77.88	1.2266	11.4	(4,2,2)
82.19	1.1729	2.1	(4,3,2)
83.61	1.1565	2.1	(3,3,0)
89.28	1.0971	16.9	(4,3,1)

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Energy Properties

Formation Energy/atom

0.55837

eV/atom

Energy/atom

-41.72285

eV/atom

Energy above Hull

0.6515

eV/atom

Uncorrected Energy

-5.4219

eV/atom

Volume/atom

20.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

K_VRH

99.597

GPa

G_VRH

-281.665

GPa

Young's Modulus E

GPa

Poisson Ratio ν

25.171

Pugh Ratio K/G

-0.354

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.161

Lame λ

287.374

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

2.0299

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.923%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3734

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

7.093

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

-5.1610

Homogeneous Poisson ν

25.1710

Homogeneity

25.1710

Related Tasks

Related computation task IDs (5)

aaaddihd aaadnymp aaadwjcp aaaetczo aaafjbti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631406

Reference Citation

The crystal structure and related material properties of ScTl2W were obtained from the Materials Project database (MP-ID: mp-631406, 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_ScTl2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90648385
_cell_length_b   4.90648385
_cell_length_c   4.90648385
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTl2W
_chemical_formula_sum   'Sc1 Tl2 W1'
_cell_volume   83.52108402
_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
  Sc  Sc0  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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