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Mg2TlPb

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978256 · Space group: Fm-3m (#225)

Basic Information

Formula
Mg2TlPb
MP-ID
mp-978256
Elements
3
Sites
4
Density
7.6252
g/cm³
Volume
100.22
ų
Cell a
5.2138
Å
Cell b
5.2138
Å
Cell c
5.2138
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 10)
2θd (Å)Ihkl
24.14 3.6867 72.1 (1,1,0)
34.40 2.6069 100.0 (2,1,1)
42.47 2.1285 22.7 (2,2,2)
49.44 1.8433 18.2 (2,2,0)
55.76 1.6487 31.3 (3,2,1)
61.62 1.5051 37.9 (3,3,2)
72.52 1.3034 11.8 (4,2,2)
77.71 1.2289 15.4 (4,3,3)
82.79 1.1658 16.9 (4,3,1)
87.82 1.1116 9.6 (4,4,2)
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Energy Properties

Formation Energy/atom
-0.03252
eV/atom
Energy/atom
-2.36878
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5014
eV/atom
Volume/atom
25.05
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
35.144
GPa
GVRH
4.935
GPa
Young's Modulus E
14.143
GPa
Poisson Ratio ν
0.433
Pugh Ratio K/G
7.121
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.872
Lame λ
31.854
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
Alkali-AlkEarth
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
0.4452
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.907%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4166
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.676
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Mg-based Alloy
Matrix Element
Mg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8720
Homogeneous Poisson ν
0.4330
Debye Temperature
93.0
K
Sound Velocity
914.7
m/s
Homogeneity
0.4330

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978256
Reference Citation

The crystal structure and related material properties of Mg2TlPb were obtained from the Materials Project database (MP-ID: mp-978256, 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_Mg2TlPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21375379
_cell_length_b   5.21375379
_cell_length_c   5.21375379
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TlPb
_chemical_formula_sum   'Mg2 Tl1 Pb1'
_cell_volume   100.21588307
_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
  Mg  Mg0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Mg  Mg1  1  0.49999900  0.49999900  0.49999900  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb3  1  0.25000000  0.25000000  0.25000000  1.0
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