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Tm2CuAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979044 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2CuAu
MP-ID
mp-979044
Elements
3
Sites
4
Density
11.7137
g/cm³
Volume
84.83
ų
Cell a
4.9319
Å
Cell b
4.9319
Å
Cell c
4.9319
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
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 11)
2θd (Å)Ihkl
22.07 4.0269 10.4 (1,1,1)
25.54 3.4874 1.6 (1,1,0)
36.44 2.4660 100.0 (2,1,1)
43.01 2.1030 5.9 (2,2,1)
52.48 1.7437 17.6 (2,2,0)
57.60 1.6001 2.6 (3,1,1)
65.57 1.4237 36.0 (3,3,2)
70.11 1.3423 2.0 (3,3,3)
77.40 1.2330 11.3 (4,2,2)
81.67 1.1790 2.1 (4,3,2)
88.70 1.1028 16.6 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.58202
eV/atom
Energy/atom
-4.66654
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-4.6665
eV/atom
Volume/atom
21.21
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
86.553
GPa
GVRH
40.594
GPa
Young's Modulus E
105.317
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.132
Vickers Hardness Est.
4.199
GPa
Ductility
Brittle
Anisotropy
0.002
Lame λ
59.490
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
Lanthanide
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
4.5606
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.057%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5352
smaller = more stable mixing
VEC
12.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.000
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
B
Score
0.499
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0020
Homogeneous Poisson ν
0.2970
Debye Temperature
294.9
K
Sound Velocity
2,078.6
m/s
Homogeneity
0.2970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-979044
Reference Citation

The crystal structure and related material properties of Tm2CuAu were obtained from the Materials Project database (MP-ID: mp-979044, 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_Tm2CuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93191848
_cell_length_b   4.93191848
_cell_length_c   4.93191848
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2CuAu
_chemical_formula_sum   'Tm2 Cu1 Au1'
_cell_volume   84.82671916
_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
  Tm  Tm0  1  0.25000000  0.25000000  0.25000000  1.0
  Tm  Tm1  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0
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