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Tl2Au

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30571 · Space group: I4/mcm (#140)

Basic Information

Formula
Tl2Au
MP-ID
mp-30571
Elements
2
Sites
6
Density
13.0875
g/cm³
Volume
153.71
ų
Cell a
5.6907
Å
Cell b
5.9251
Å
Cell c
5.9251
Å
α Angle
76.67
°
β Angle
61.30
°
γ Angle
61.30
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 24)
2θd (Å)Ihkl
17.06 5.1972 8.9 (0,1,0)
24.22 3.6750 2.2 (0,1,1)
31.43 2.8463 100.0 (1,1,-1)
31.43 2.8463 60.0 (1,0,2)
31.44 2.8454 8.5 (2,1,1)
34.52 2.5986 21.1 (0,2,0)
35.98 2.4958 31.6 (2,1,0)
35.98 2.4958 31.6 (2,2,1)
38.74 2.3243 42.6 (0,2,-1)
38.74 2.3243 42.6 (0,2,1)
40.08 2.2498 39.5 (2,2,0)
40.08 2.2498 13.2 (2,2,2)
47.37 1.9191 3.9 (1,1,-2)
47.38 1.9188 5.9 (2,1,-1)
52.85 1.7324 3.3 (0,3,0)
53.90 1.7011 14.3 (1,2,-2)
53.90 1.7011 4.8 (1,3,2)
55.95 1.6435 15.9 (0,3,1)
55.97 1.6430 8.0 (3,2,0)
55.97 1.6430 24.1 (3,0,1)
59.92 1.5436 8.4 (2,3,-1)
59.92 1.5436 25.2 (2,-1,-1)
62.80 1.4797 10.1 (2,1,-2)
62.80 1.4797 30.3 (2,-2,1)
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Energy Properties

Formation Energy/atom
-0.04578
eV/atom
Energy/atom
-52.36030
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.3603
eV/atom
Volume/atom
25.62
ų
c/a Ratio
1.0412

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
38.126
GPa
GVRH
8.532
GPa
Young's Modulus E
23.819
GPa
Poisson Ratio ν
0.396
Pugh Ratio K/G
4.469
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.737
Lame λ
32.438
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tl · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Tl · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7370
Homogeneous Poisson ν
0.3960
Debye Temperature
92.2
K
Sound Velocity
913.5
m/s
Homogeneity
0.3960

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30571
Reference Citation

The crystal structure and related material properties of Tl2Au were obtained from the Materials Project database (MP-ID: mp-30571, 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_Tl2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69072960
_cell_length_b   5.92510666
_cell_length_c   5.92510667
_cell_angle_alpha   76.66685153
_cell_angle_beta   61.30012585
_cell_angle_gamma   61.30012006
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Au
_chemical_formula_sum   'Tl4 Au2'
_cell_volume   153.71110797
_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
  Tl  Tl0  1  0.15465093  0.50000000  0.19069714  1.0
  Tl  Tl1  1  0.34534907  0.80930286  0.50000000  1.0
  Tl  Tl2  1  0.65465093  0.19069714  0.50000000  1.0
  Tl  Tl3  1  0.84534907  0.50000000  0.80930286  1.0
  Au  Au4  1  0.25000000  0.00000000  -0.00000000  1.0
  Au  Au5  1  0.75000000  -0.00000000  -0.00000000  1.0
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