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PaAgAu2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977444 · Space group: Fm-3m (#225)

Basic Information

Formula
PaAgAu2
MP-ID
mp-977444
Elements
3
Sites
4
Density
14.6999
g/cm³
Volume
82.78
ų
Cell a
4.9357
Å
Cell b
4.9357
Å
Cell c
4.9357
Å
α Angle
58.85
°
β Angle
58.85
°
γ Angle
58.85
°
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 19)
2θd (Å)Ihkl
21.87 4.0647 1.5 (1,1,1)
22.39 3.9709 9.2 (1,0,0)
25.76 3.4586 1.4 (1,1,0)
36.42 2.4671 100.0 (2,1,1)
37.08 2.4247 95.8 (1,0,-1)
42.88 2.1090 3.2 (2,2,1)
43.46 2.0824 1.7 (2,1,0)
43.74 2.0694 1.8 (1,1,-1)
52.95 1.7293 34.5 (2,2,0)
57.95 1.5913 1.4 (3,1,1)
58.65 1.5741 1.6 (2,0,-1)
65.10 1.4328 18.3 (3,3,2)
66.40 1.4079 35.1 (3,1,0)
66.83 1.3999 17.3 (2,-1,-1)
70.83 1.3304 1.6 (3,2,0)
77.36 1.2335 11.3 (4,2,2)
78.97 1.2124 11.0 (2,0,-2)
81.35 1.1828 1.7 (4,3,2)
89.05 1.0994 16.7 (4,3,1)
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Energy Properties

Formation Energy/atom
-0.31687
eV/atom
Energy/atom
-50.16233
eV/atom
Energy above Hull
0.1370
eV/atom
Uncorrected Energy
-50.1623
eV/atom
Volume/atom
20.70
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
0.9163
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.011070
μB/ų

Elastic Properties

KVRH
121.198
GPa
GVRH
16.372
GPa
Young's Modulus E
47.000
GPa
Poisson Ratio ν
0.435
Pugh Ratio K/G
7.403
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.224
Lame λ
110.283
GPa

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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.2593
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.189%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4396
smaller = more stable mixing
VEC
11.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.500
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
0.542
Family
Au-rich Multi-Component
Matrix Element
Au · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2240
Homogeneous Poisson ν
0.4350
Debye Temperature
147.6
K
Sound Velocity
1,200.4
m/s
Homogeneity
0.4350

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-977444
Reference Citation

The crystal structure and related material properties of PaAgAu2 were obtained from the Materials Project database (MP-ID: mp-977444, 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_PaAgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93564863
_cell_length_b   4.93564863
_cell_length_c   4.93564863
_cell_angle_alpha   58.84811848
_cell_angle_beta   58.84811848
_cell_angle_gamma   58.84811848
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAgAu2
_chemical_formula_sum   'Pa1 Ag1 Au2'
_cell_volume   82.78348591
_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
  Pa  Pa0  1  0.74999800  0.74999800  0.74999800  1.0
  Ag  Ag1  1  0.25000100  0.25000100  0.25000100  1.0
  Au  Au2  1  0.99602344  0.99602344  0.99602344  1.0
  Au  Au3  1  0.50397656  0.50397656  0.50397656  1.0
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