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MgCuPt2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096312 · Space group: I4/mmm (#139)

Basic Information

Formula
MgCuPt2
MP-ID
mp-1096312
Elements
3
Sites
4
Density
1.7304
g/cm³
Volume
458.73
ų
Cell a
8.4153
Å
Cell b
8.4153
Å
Cell c
8.4153
Å
α Angle
109.20
°
β Angle
109.20
°
γ Angle
110.02
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 24)
2θd (Å)Ihkl
12.84 6.8945 100.0 (1,-1,0)
12.91 6.8590 2.7 (1,0,-1)
18.20 4.8751 46.0 (1,-1,1)
18.39 4.8253 7.8 (1,1,-1)
22.37 3.9737 1.6 (2,-1,-1)
22.49 3.9533 19.7 (1,1,-2)
25.85 3.4472 19.9 (2,-2,0)
25.98 3.4295 13.9 (2,0,-2)
28.96 3.0833 29.9 (2,-2,1)
31.91 2.8050 8.3 (3,-1,-1)
34.52 2.5982 13.6 (3,-1,-2)
36.87 2.4376 7.9 (2,-2,2)
37.27 2.4127 3.8 (2,2,-2)
39.20 2.2982 6.7 (3,-3,0)
39.57 2.2773 12.8 (2,2,-3)
41.41 2.1802 11.5 (3,-3,1)
41.50 2.1757 4.1 (3,-1,-3)
41.77 2.1624 11.0 (3,1,-3)
43.62 2.0749 3.6 (4,-2,-1)
45.66 1.9868 6.4 (4,-2,-2)
45.91 1.9766 8.4 (2,2,-4)
47.55 1.9122 7.7 (3,-3,2)
47.87 1.9001 14.9 (3,1,-4)
51.40 1.7777 4.6 (4,-2,-3)
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Energy Properties

Formation Energy/atom
2.04737
eV/atom
Energy/atom
-2.42061
eV/atom
Energy above Hull
2.5159
eV/atom
Uncorrected Energy
-2.4206
eV/atom
Volume/atom
114.68
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.3419
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.002930
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 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
0.3218
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.188%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3968
smaller = more stable mixing
VEC
8.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.725
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096312
Reference Citation

The crystal structure and related material properties of MgCuPt2 were obtained from the Materials Project database (MP-ID: mp-1096312, 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_MgCuPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41532360
_cell_length_b   8.41532360
_cell_length_c   8.41532360
_cell_angle_alpha   109.19518075
_cell_angle_beta   109.19518075
_cell_angle_gamma   110.02472230
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuPt2
_chemical_formula_sum   'Mg1 Cu1 Pt2'
_cell_volume   458.73316424
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt2  1  0.25554400  0.25554400  0.00000000  1.0
  Pt  Pt3  1  0.74445600  0.74445600  0.00000000  1.0
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