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Sm2TlHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978807 · Space group: Fm-3m (#225)

Basic Information

Formula
Sm2TlHg
MP-ID
mp-978807
Elements
3
Sites
4
Density
10.6216
g/cm³
Volume
110.33
ų
Cell a
5.3835
Å
Cell b
5.3835
Å
Cell c
5.3835
Å
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
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 8)
2θd (Å)Ihkl
23.37 3.8067 2.3 (1,1,0)
33.29 2.6917 100.0 (2,1,1)
47.79 1.9034 18.4 (2,2,0)
53.85 1.7024 1.2 (3,2,1)
59.48 1.5541 38.5 (3,3,2)
69.89 1.3459 11.9 (4,2,2)
79.65 1.2038 16.8 (4,3,1)
89.10 1.0989 4.4 (4,4,4)
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Energy Properties

Formation Energy/atom
-0.42677
eV/atom
Energy/atom
-3.45635
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.0463
eV/atom
Volume/atom
27.58
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8992
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.008150
μB/ų

Elastic Properties

KVRH
57.031
GPa
GVRH
20.780
GPa
Young's Modulus E
55.589
GPa
Poisson Ratio ν
0.338
Pugh Ratio K/G
2.745
Vickers Hardness Est.
0.621
GPa
Ductility
Brittle
Anisotropy
1.054
Lame λ
43.178
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.500
Element Family
Lanthanide
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
3.0633
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3471
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.470
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0540
Homogeneous Poisson ν
0.3380
Debye Temperature
186.1
K
Sound Velocity
1,570.0
m/s
Homogeneity
0.3380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978807
Reference Citation

The crystal structure and related material properties of Sm2TlHg were obtained from the Materials Project database (MP-ID: mp-978807, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sm2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38348049
_cell_length_b   5.38348049
_cell_length_c   5.38348049
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm2TlHg
_chemical_formula_sum   'Sm2 Tl1 Hg1'
_cell_volume   110.32512605
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Sm  Sm1  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Hg  Hg3  1  0.25000000  0.25000000  0.25000000  1.0
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