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MgAsPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-865146 · Space group: P4/mmm (#123)

Basic Information

Formula
MgAsPt5
MP-ID
mp-865146
Elements
3
Sites
7
Density
16.0475
g/cm³
Volume
111.20
ų
Cell a
3.9499
Å
Cell b
3.9499
Å
Cell c
7.1274
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
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
22.51 3.9499 13.7 (1,0,0)
24.99 3.5637 15.7 (0,0,2)
25.79 3.4549 2.5 (1,0,1)
32.05 2.7930 21.2 (1,1,0)
33.88 2.6460 9.8 (1,0,2)
34.49 2.6005 12.3 (1,1,1)
37.87 2.3758 8.9 (0,0,3)
41.06 2.1983 100.0 (1,1,2)
45.95 1.9750 40.1 (2,0,0)
50.43 1.8097 3.7 (1,1,3)
51.27 1.7819 9.7 (0,0,4)
51.75 1.7665 3.0 (2,1,0)
53.01 1.7274 8.4 (2,0,2)
56.67 1.6242 2.3 (1,0,4)
58.30 1.5827 4.2 (2,1,2)
61.01 1.5187 9.1 (2,0,3)
61.75 1.5022 2.3 (1,1,4)
65.48 1.4255 1.4 (0,0,5)
67.01 1.3965 13.1 (2,2,0)
71.28 1.3230 14.6 (2,0,4)
72.73 1.3002 3.4 (2,2,2)
74.77 1.2697 9.6 (1,1,5)
75.84 1.2545 2.0 (2,1,4)
76.22 1.2491 3.7 (3,1,0)
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Energy Properties

Formation Energy/atom
-0.47243
eV/atom
Energy/atom
-5.70904
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.0131
eV/atom
Volume/atom
15.89
ų
c/a Ratio
1.8045

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
182.409
GPa
GVRH
70.948
GPa
Young's Modulus E
188.416
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.571
Vickers Hardness Est.
5.017
GPa
Ductility
Brittle
Anisotropy
0.258
Lame λ
135.110
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.714
Element Family
5d-TM
Solute Fraction
0.286
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
0.4533
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.693%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3354
smaller = more stable mixing
VEC
7.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.490
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2580
Homogeneous Poisson ν
0.3280
Debye Temperature
285.9
K
Sound Velocity
2,357.1
m/s
Homogeneity
0.3280

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-865146
Reference Citation

The crystal structure and related material properties of MgAsPt5 were obtained from the Materials Project database (MP-ID: mp-865146, 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_MgAsPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94990924
_cell_length_b   3.94990924
_cell_length_c   7.12741656
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAsPt5
_chemical_formula_sum   'Mg1 As1 Pt5'
_cell_volume   111.20040655
_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
  Mg  Mg0  1  0.49999900  0.49999900  -0.00000000  1.0
  As  As1  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.00000000  -0.00000000  1.0
  Pt  Pt3  1  0.49999900  0.00000000  0.27909500  1.0
  Pt  Pt4  1  -0.00000000  0.49999900  0.27909500  1.0
  Pt  Pt5  1  0.49999900  0.00000000  0.72090500  1.0
  Pt  Pt6  1  0.00000000  0.49999900  0.72090500  1.0
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