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Sr2TlCuO5

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-620290 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2TlCuO5
MP-ID
mp-620290
Elements
4
Sites
9
Density
6.8072
g/cm³
Volume
127.62
ų
Cell a
3.7408
Å
Cell b
3.7408
Å
Cell c
9.1200
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.70 9.1200 12.8 (0,0,1)
19.47 4.5600 8.9 (0,0,2)
23.79 3.7408 8.0 (1,0,0)
25.74 3.4610 26.7 (1,0,1)
29.38 3.0400 8.9 (0,0,3)
30.92 2.8921 100.0 (1,0,2)
33.89 2.6451 59.1 (1,1,0)
35.33 2.5404 10.2 (1,1,1)
39.38 2.2881 1.5 (1,1,2)
39.52 2.2800 18.7 (0,0,4)
45.45 1.9955 18.8 (1,1,3)
46.65 1.9469 6.7 (1,0,4)
48.68 1.8704 26.7 (2,0,0)
49.76 1.8323 1.3 (2,0,1)
52.91 1.7305 2.5 (2,0,2)
53.03 1.7270 23.2 (1,1,4)
54.88 1.6729 1.6 (2,1,0)
55.88 1.6455 7.1 (2,1,1)
56.10 1.6395 11.4 (1,0,5)
57.89 1.5930 5.9 (2,0,3)
58.79 1.5706 33.8 (2,1,2)
60.95 1.5200 1.6 (0,0,6)
64.43 1.4461 16.4 (2,0,4)
66.38 1.4082 5.9 (1,0,6)
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Energy Properties

Formation Energy/atom
-1.98472
eV/atom
Energy/atom
-5.82864
eV/atom
Energy above Hull
0.0151
eV/atom
Uncorrected Energy
-5.4470
eV/atom
Volume/atom
14.18
ų
c/a Ratio
2.4380

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0239
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
μB/ų

Elastic Properties

KVRH
108.842
GPa
GVRH
50.601
GPa
Young's Modulus E
131.435
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.151
Vickers Hardness Est.
5.105
GPa
Ductility
Brittle
Anisotropy
0.180
Lame λ
75.108
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1491
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5533
J/mol·K
Ω Parameter
19.2601
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.289%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0727
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.237
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8289
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1800
Homogeneous Poisson ν
0.2990
Debye Temperature
468.0
K
Sound Velocity
3,044.9
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-620290
Reference Citation

The crystal structure and related material properties of Sr2TlCuO5 were obtained from the Materials Project database (MP-ID: mp-620290, 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_Sr2TlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74078100
_cell_length_b   3.74078100
_cell_length_c   9.12004200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2TlCuO5
_chemical_formula_sum   'Sr2 Tl1 Cu1 O5'
_cell_volume   127.62078323
_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  0.50000000  0.50000000  0.28608500  1.0
  Sr  Sr1  1  0.50000000  0.50000000  0.71391500  1.0
  Tl  Tl2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.00000000  0.23118500  1.0
  O  O5  1  0.00000000  0.00000000  0.76881500  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
  O  O7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.50000000  0.00000000  0.50000000  1.0
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