Sm3TlC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10606 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sm3TlC

MP-ID

mp-10606

Elements

Sites

Density

8.6468

g/cm³

Volume

128.18

Å³

Cell a

5.0421

Cell b

5.0421

Cell c

5.0421

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

Yes

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 10)

2θ	d (Å)	I	hkl
24.98	3.5653	2.3	(1,1,0)
30.71	2.9111	100.0	(1,1,1)
35.61	2.5210	54.2	(2,0,0)
43.99	2.0584	1.0	(2,1,1)
51.25	1.7826	38.5	(2,2,0)
60.94	1.5202	43.6	(3,1,1)
63.96	1.4555	13.2	(2,2,2)
75.41	1.2605	6.1	(4,0,0)
83.59	1.1567	18.1	(3,3,1)
86.28	1.1274	17.8	(4,2,0)

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Energy Properties

Formation Energy/atom

-0.33813

eV/atom

Energy/atom

-5.48977

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9599

eV/atom

Volume/atom

25.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

66.659

GPa

G_VRH

49.981

GPa

Young's Modulus E

119.961

GPa

Poisson Ratio ν

0.200

Pugh Ratio K/G

1.334

Vickers Hardness Est.

11.077

GPa

Ductility

Ductile

Anisotropy

0.006

Lame λ

33.338

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.600

Element Family

Lanthanide

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

3.9084

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5361

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.410

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.534

Family

Interstitial Alloy

Matrix Element

Sm · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0060

Homogeneous Poisson ν

0.2000

Debye Temperature

390.0

Sound Velocity

2,654.2

m/s

Homogeneity

0.2000

Related Tasks

Related computation task IDs (5)

aaadmmqg aaadsurd aaaeilrd aaaeuwkg aaafsbir

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10606

Reference Citation

The crystal structure and related material properties of Sm3TlC were obtained from the Materials Project database (MP-ID: mp-10606, 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_Sm3TlC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04207852
_cell_length_b   5.04207852
_cell_length_c   5.04207852
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm3TlC
_chemical_formula_sum   'Sm3 Tl1 C1'
_cell_volume   128.18252253
_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
  Sm  Sm0  1  0.50000000  0.00000000  0.50000000  1.0
  Sm  Sm1  1  0.00000000  0.50000000  0.50000000  1.0
  Sm  Sm2  1  0.50000000  0.50000000  0.00000000  1.0
  Tl  Tl3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  C  C4  1  0.50000000  0.50000000  0.50000000  1.0

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