SmTlZn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1019256 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmTlZn

MP-ID

mp-1019256

Elements

Sites

Density

9.7225

g/cm³

Volume

143.52

Å³

Cell a

4.6790

Cell b

4.6776

Cell c

7.5726

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
23.50	3.7863	10.0	(0,0,0,2)
24.92	3.5725	28.5	(1,0,-1,1)
24.93	3.5716	14.3	(0,1,-1,1)
32.36	2.7664	100.0	(1,0,-1,2)
32.37	2.7660	49.9	(0,1,-1,2)
38.48	2.3395	34.1	(2,-1,-1,0)
38.49	2.3388	68.1	(1,1,-2,0)
42.18	2.1425	7.4	(1,0,-1,3)
42.18	2.1423	3.7	(0,1,-1,3)
45.58	1.9902	3.5	(2,-1,-1,2)
45.59	1.9898	7.1	(1,1,-2,2)
46.40	1.9570	2.9	(2,-2,0,1)
46.40	1.9570	2.9	(2,0,-2,1)
46.41	1.9565	2.8	(0,2,-2,1)
48.06	1.8932	18.1	(0,0,0,4)
51.14	1.7863	13.8	(2,-2,0,2)
51.14	1.7863	13.8	(2,0,-2,2)
51.15	1.7858	13.9	(0,2,-2,2)
58.41	1.5800	3.0	(2,0,-2,3)
58.42	1.5797	1.5	(0,2,-2,3)
61.80	1.5012	1.3	(3,-2,-1,1)
61.80	1.5012	1.3	(3,-1,-2,1)
61.82	1.5008	1.3	(2,-3,1,1)
61.82	1.5008	1.3	(2,1,-3,1)

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Energy Properties

Formation Energy/atom

-0.33324

eV/atom

Energy/atom

-3.11650

eV/atom

Energy above Hull

0.0202

eV/atom

Uncorrected Energy

-31.0369

eV/atom

Volume/atom

23.92

Å³

c/a Ratio

1.6184

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.9871

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2195

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.006

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.376

Family

Sm-rich Multi-Component

Matrix Element

Sm · 0.333

Related Tasks

Related computation task IDs (5)

aaadmwci aaadsqco aaaemfto aaaeuund aaafbwaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019256

Reference Citation

The crystal structure and related material properties of SmTlZn were obtained from the Materials Project database (MP-ID: mp-1019256, 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_SmTlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67902957
_cell_length_b   4.67755638
_cell_length_c   7.57264050
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01042610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmTlZn
_chemical_formula_sum   'Sm2 Tl2 Zn2'
_cell_volume   143.51825843
_cell_formula_units_Z   2
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  -0.00000000  -0.00000000  0.50000000  1.0
  Sm  Sm1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Tl  Tl2  1  0.33343216  0.66686432  0.25000000  1.0
  Tl  Tl3  1  0.66656784  0.33313568  0.75000000  1.0
  Zn  Zn4  1  0.33324511  0.66649123  0.75000000  1.0
  Zn  Zn5  1  0.66675489  0.33350877  0.25000000  1.0

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