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Rb2TlAu3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867851 · Space group: Pmma (#51)

Basic Information

Formula
Rb2TlAu3
MP-ID
mp-867851
Elements
3
Sites
12
Density
9.0005
g/cm³
Volume
356.52
ų
Cell a
5.7452
Å
Cell b
6.8250
Å
Cell c
9.0925
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.73 9.0925 32.9 (0,0,1)
12.97 6.8250 16.9 (0,1,0)
16.24 5.4584 85.2 (0,1,1)
16.24 5.4584 85.2 (0,1,-1)
18.27 4.8569 100.0 (1,0,1)
18.27 4.8568 100.0 (1,0,-1)
19.53 4.5463 1.8 (0,0,2)
26.11 3.4125 19.3 (0,2,0)
27.93 3.1949 1.0 (0,2,1)
27.93 3.1949 1.0 (0,2,-1)
28.24 3.1600 42.4 (1,1,2)
28.24 3.1600 42.4 (1,-1,2)
28.24 3.1599 42.4 (1,1,-2)
28.24 3.1599 42.4 (1,-1,-2)
29.47 3.0308 2.2 (0,0,3)
31.13 2.8726 77.4 (2,0,0)
32.05 2.7922 31.2 (1,2,1)
32.06 2.7922 31.2 (1,2,-1)
32.06 2.7922 31.2 (1,-2,1)
32.06 2.7922 31.2 (1,-2,-1)
32.32 2.7700 21.2 (0,1,3)
32.32 2.7700 21.2 (0,1,-3)
32.69 2.7392 17.9 (2,0,1)
32.69 2.7391 17.9 (2,0,-1)
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Energy Properties

Formation Energy/atom
-0.27552
eV/atom
Energy/atom
-2.63456
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.1328
eV/atom
Volume/atom
29.71
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.6059
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.881%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7741
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.549
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.603
Family
Au-rich Multi-Component
Matrix Element
Au · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867851
Reference Citation

The crystal structure and related material properties of Rb2TlAu3 were obtained from the Materials Project database (MP-ID: mp-867851, 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_Rb2TlAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74517942
_cell_length_b   6.82495021
_cell_length_c   9.09253262
_cell_angle_alpha   89.99994535
_cell_angle_beta   89.99894215
_cell_angle_gamma   89.99947394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb2TlAu3
_chemical_formula_sum   'Rb4 Tl2 Au6'
_cell_volume   356.52332753
_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
  Rb  Rb0  1  0.25001298  0.50000623  0.13214326  1.0
  Rb  Rb1  1  0.25001194  0.00000604  0.37123973  1.0
  Rb  Rb2  1  0.75000823  0.00000910  0.62876818  1.0
  Rb  Rb3  1  0.75001109  0.50000653  0.86786184  1.0
  Tl  Tl4  1  0.75000419  0.50001505  0.42805374  1.0
  Tl  Tl5  1  0.25000627  0.49998953  0.57192834  1.0
  Au  Au6  1  0.00000811  0.00000080  -0.00000571  1.0
  Au  Au7  1  0.49999343  0.00000615  -0.00001468  1.0
  Au  Au8  1  0.75000858  0.20895581  0.21531031  1.0
  Au  Au9  1  0.74996486  0.79103024  0.21533302  1.0
  Au  Au10  1  0.24998654  0.20895463  0.78468425  1.0
  Au  Au11  1  0.24998778  0.79101789  0.78469769  1.0
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