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Cu2PtAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093617 · Space group: Immm (#71)

Basic Information

Formula
Cu2PtAu
MP-ID
mp-1093617
Elements
3
Sites
4
Density
2.0953
g/cm³
Volume
411.42
ų
Cell a
9.5313
Å
Cell b
8.2921
Å
Cell c
8.2921
Å
α Angle
55.70
°
β Angle
54.92
°
γ Angle
54.92
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
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
13.92 6.3611 100.0 (0,1,0)
15.91 5.5714 37.3 (0,1,1)
18.62 4.7657 5.7 (2,1,1)
22.96 3.8739 16.1 (0,1,-1)
23.32 3.8140 13.5 (2,2,1)
24.58 3.6215 6.0 (2,2,2)
26.61 3.3493 22.4 (0,2,1)
28.05 3.1806 19.7 (0,2,0)
29.72 3.0060 3.8 (2,2,0)
32.13 2.7857 6.9 (0,2,2)
32.68 2.7402 5.9 (2,3,2)
33.88 2.6455 5.4 (2,3,1)
35.69 2.5159 10.5 (0,2,-1)
37.39 2.4050 2.1 (2,3,3)
37.75 2.3828 4.5 (4,2,2)
39.86 2.2616 3.9 (0,1,3)
39.86 2.2616 3.9 (0,3,1)
40.42 2.2314 3.7 (4,2,3)
40.42 2.2314 11.2 (4,2,1)
40.55 2.2249 3.4 (2,3,0)
41.20 2.1909 7.0 (4,3,3)
42.20 2.1417 6.6 (0,3,2)
42.64 2.1204 6.4 (0,3,0)
44.33 2.0432 2.0 (2,0,-2)
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Energy Properties

Formation Energy/atom
2.06308
eV/atom
Energy/atom
-2.32277
eV/atom
Energy above Hull
2.1724
eV/atom
Uncorrected Energy
-2.3228
eV/atom
Volume/atom
102.86
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
1.2720
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.003090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
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
0.6197
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.178%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2711
smaller = more stable mixing
VEC
10.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.250
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
0.474
Family
Cu-based Alloy
Matrix Element
Cu · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1093617
Reference Citation

The crystal structure and related material properties of Cu2PtAu were obtained from the Materials Project database (MP-ID: mp-1093617, 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_Cu2PtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.53131395
_cell_length_b   8.29205880
_cell_length_c   8.29205934
_cell_angle_alpha   55.70237988
_cell_angle_beta   54.91959316
_cell_angle_gamma   54.91959345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2PtAu
_chemical_formula_sum   'Cu2 Pt1 Au1'
_cell_volume   411.42164551
_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
  Cu  Cu0  1  0.75348900  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.24651100  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au3  1  0.50000000  0.00000000  0.00000000  1.0
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