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SrAcTl2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-978953 · Space group: Fm-3m (#225)

Basic Information

Formula
SrAcTl2
MP-ID
mp-978953
Elements
3
Sites
4
Density
8.7234
g/cm³
Volume
137.70
ų
Cell a
5.7963
Å
Cell b
5.7963
Å
Cell c
5.7963
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 13)
2θd (Å)Ihkl
18.75 4.7327 7.5 (1,1,1)
21.68 4.0986 1.9 (1,1,0)
30.85 2.8981 100.0 (2,1,1)
36.35 2.4715 4.5 (2,2,1)
44.20 2.0493 18.9 (2,2,0)
48.40 1.8806 2.1 (3,2,2)
54.87 1.6732 40.5 (3,3,2)
58.51 1.5776 1.6 (3,3,3)
64.28 1.4491 12.6 (4,2,2)
67.61 1.3856 1.6 (4,3,2)
73.00 1.2961 17.5 (4,3,1)
81.32 1.1832 4.4 (4,4,4)
89.46 1.0954 21.9 (5,2,1)
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Energy Properties

Formation Energy/atom
-0.48993
eV/atom
Energy/atom
-48.02537
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-48.0254
eV/atom
Volume/atom
34.43
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
33.088
GPa
GVRH
16.505
GPa
Young's Modulus E
42.456
GPa
Poisson Ratio ν
0.286
Pugh Ratio K/G
2.005
Vickers Hardness Est.
1.570
GPa
Ductility
Brittle
Anisotropy
0.837
Lame λ
22.085
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.500
Element Family
PostTransition-Noble
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.545%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3022
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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
Tl-rich Multi-Component
Matrix Element
Tl · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8370
Homogeneous Poisson ν
0.2860
Debye Temperature
169.7
K
Sound Velocity
1,533.8
m/s
Homogeneity
0.2860

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-978953
Reference Citation

The crystal structure and related material properties of SrAcTl2 were obtained from the Materials Project database (MP-ID: mp-978953, 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_SrAcTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79628671
_cell_length_b   5.79628671
_cell_length_c   5.79628671
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAcTl2
_chemical_formula_sum   'Sr1 Ac1 Tl2'
_cell_volume   137.70020318
_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
  Sr  Sr0  1  0.75000000  0.75000000  0.75000000  1.0
  Ac  Ac1  1  0.25000000  0.25000000  0.25000000  1.0
  Tl  Tl2  1  -0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl3  1  0.50000000  0.50000000  0.50000000  1.0
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