MgZr6Al15Pt7
High-Entropy Materials HEAMP-ID: mp-3294881 · Space group: R3m (#160)
Basic Information
Formula
MgZr6Al15Pt7
MP-ID
mp-3294881
Elements
4
Sites
29
Density
8.1943
g/cm³
Volume
474.59
ų
Cell a
8.7551
Å
Cell b
8.7551
Å
Cell c
8.7557
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.28 | 4.3779 | 5.3 | (1,0,-1) |
| 20.29 | 4.3776 | 5.3 | (1,-1,0) |
| 23.83 | 3.7335 | 3.4 | (1,1,-1) |
| 23.83 | 3.7333 | 6.8 | (2,1,0) |
| 23.84 | 3.7332 | 3.4 | (2,0,1) |
| 24.91 | 3.5746 | 21.5 | (0,0,2) |
| 24.91 | 3.5743 | 21.8 | (0,2,0) |
| 24.91 | 3.5743 | 43.5 | (2,0,0) |
| 28.84 | 3.0955 | 100.0 | (2,2,0) |
| 31.49 | 2.8408 | 7.6 | (1,0,-2) |
| 31.49 | 2.8407 | 2.6 | (0,2,-1) |
| 31.49 | 2.8407 | 5.1 | (2,0,-1) |
| 31.50 | 2.8405 | 15.3 | (2,-1,0) |
| 35.52 | 2.5276 | 7.7 | (1,1,-2) |
| 35.52 | 2.5274 | 4.9 | (1,-2,1) |
| 35.52 | 2.5274 | 9.7 | (2,-1,-1) |
| 35.52 | 2.5274 | 7.4 | (3,0,1) |
| 37.75 | 2.3831 | 6.7 | (0,0,3) |
| 37.75 | 2.3830 | 1.7 | (2,2,-1) |
| 37.75 | 2.3829 | 3.1 | (3,2,0) |
| 37.75 | 2.3829 | 21.8 | (3,0,0) |
| 41.24 | 2.1889 | 64.0 | (2,0,-2) |
| 41.25 | 2.1888 | 64.0 | (2,-2,0) |
| 43.22 | 2.0930 | 2.4 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-1.00974
eV/atom
Energy/atom
-21.77055
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.7706
eV/atom
Volume/atom
16.37
ų
c/a Ratio
1.0001
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.517
Element Family
PostTransition-Noble
Solute Fraction
0.483
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1262
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3630
J/mol·K
Ω Parameter
0.2466
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.465%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3449
smaller = more stable mixing
VEC
4.862
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-54.973
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8124
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294881
Reference Citation
The crystal structure and related material properties of MgZr6Al15Pt7 were obtained from the Materials Project database (MP-ID: mp-3294881, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_MgZr6Al15Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75512871
_cell_length_b 8.75512946
_cell_length_c 8.75571100
_cell_angle_alpha 60.00220499
_cell_angle_beta 60.00220083
_cell_angle_gamma 60.00000333
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgZr6Al15Pt7
_chemical_formula_sum 'Mg1 Zr6 Al15 Pt7'
_cell_volume 474.58717621
_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 0.88184076 0.88184076 0.35447671 1.0
Zr Zr1 1 0.68360552 0.68360552 0.31543179 1.0
Zr Zr2 1 0.31735817 0.68360552 0.31543179 1.0
Zr Zr3 1 0.68360552 0.31735817 0.31543179 1.0
Zr Zr4 1 0.31366828 0.31366828 0.68649387 1.0
Zr Zr5 1 0.68617057 0.31366828 0.68649387 1.0
Zr Zr6 1 0.31366828 0.68617057 0.68649387 1.0
Al Al7 1 0.87962468 0.36049108 0.88025957 1.0
Al Al8 1 0.36049108 0.87962468 0.88025957 1.0
Al Al9 1 0.87962468 0.87962468 0.88025957 1.0
Al Al10 1 0.12094513 0.12094513 0.63716560 1.0
Al Al11 1 0.11967902 0.64005098 0.12059097 1.0
Al Al12 1 0.64005098 0.11967902 0.12059097 1.0
Al Al13 1 0.11967902 0.11967902 0.12059097 1.0
Al Al14 1 0.66599851 0.66599851 0.00200648 1.0
Al Al15 1 0.66644713 0.00200658 0.66510116 1.0
Al Al16 1 0.00200658 0.66644713 0.66510116 1.0
Al Al17 1 0.66644713 0.66644713 0.66510116 1.0
Al Al18 1 0.33401967 0.33401967 0.99794100 1.0
Al Al19 1 0.33439725 0.99726033 0.33394416 1.0
Al Al20 1 0.99726033 0.33439725 0.33394416 1.0
Al Al21 1 0.33439725 0.33439725 0.33394416 1.0
Pt Pt22 1 0.00384555 0.00384555 0.98846436 1.0
Pt Pt23 1 0.00091374 0.00091374 0.50487811 1.0
Pt Pt24 1 0.49329441 0.00091374 0.50487811 1.0
Pt Pt25 1 0.00091374 0.49329441 0.50487811 1.0
Pt Pt26 1 0.50033325 0.50033325 0.99994899 1.0
Pt Pt27 1 0.99938351 0.50033325 0.99994899 1.0
Pt Pt28 1 0.50033325 0.99938351 0.99994899 1.0
