Sc3TlB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10140 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sc3TlB

MP-ID

mp-10140

Elements

Sites

Density

5.6339

g/cm³

Volume

103.18

Å³

Cell a

4.6902

Cell b

4.6902

Cell c

4.6902

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
18.92	4.6902	55.1	(1,0,0)
26.88	3.3165	63.0	(1,1,0)
33.08	2.7079	100.0	(1,1,1)
38.38	2.3451	54.6	(2,0,0)
43.13	2.0975	30.4	(2,1,0)
47.48	1.9148	28.0	(2,1,1)
55.41	1.6583	36.3	(2,2,0)
59.09	1.5634	15.9	(3,0,0)
62.63	1.4832	12.6	(3,1,0)
66.07	1.4142	38.8	(3,1,1)
69.41	1.3540	12.1	(2,2,2)
72.69	1.3008	7.1	(3,2,0)
75.90	1.2535	14.8	(3,2,1)
82.21	1.1726	5.7	(4,0,0)
85.33	1.1376	9.7	(3,2,2)
88.43	1.1055	8.0	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.41838

eV/atom

Energy/atom

-19.36260

eV/atom

Energy above Hull

0.0340

eV/atom

Uncorrected Energy

-5.9645

eV/atom

Volume/atom

20.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

76.574

GPa

G_VRH

54.498

GPa

Young's Modulus E

132.145

GPa

Poisson Ratio ν

0.212

Pugh Ratio K/G

1.405

Vickers Hardness Est.

10.932

GPa

Ductility

Ductile

Anisotropy

0.075

Lame λ

40.242

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.5329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.948%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2658

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.812

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.512

Family

Interstitial Alloy

Matrix Element

Sc · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0750

Homogeneous Poisson ν

0.2120

Debye Temperature

373.1

Sound Velocity

3,438.2

m/s

Homogeneity

0.2120

Related Tasks

Related computation task IDs (5)

aaadmirh aaadslsx aaadyhlq aaaeupji aaafcaul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10140

Reference Citation

The crystal structure and related material properties of Sc3TlB were obtained from the Materials Project database (MP-ID: mp-10140, 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_Sc3TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69023800
_cell_length_b   4.69023800
_cell_length_c   4.69023800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3TlB
_chemical_formula_sum   'Sc3 Tl1 B1'
_cell_volume   103.17741501
_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  0.50000000  0.50000000  1.0
  Sc  Sc1  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl3  1  0.00000000  0.00000000  0.00000000  1.0
  B  B4  1  0.50000000  0.50000000  0.50000000  1.0

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