MgTaZn
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631335 · Space group: F-43m (#216)
Basic Information
Formula
MgTaZn
MP-ID
mp-631335
Elements
3
Sites
3
Density
7.7201
g/cm³
Volume
58.22
ų
Cell a
4.3503
Å
Cell b
4.3503
Å
Cell c
4.3503
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.07 | 3.5520 | 93.5 | (1,1,1) |
| 29.03 | 3.0762 | 30.1 | (1,1,0) |
| 41.52 | 2.1752 | 100.0 | (2,1,1) |
| 49.11 | 1.8550 | 46.5 | (2,2,1) |
| 51.45 | 1.7760 | 8.5 | (2,2,2) |
| 60.16 | 1.5381 | 16.5 | (2,2,0) |
| 66.21 | 1.4114 | 19.1 | (3,2,2) |
| 68.16 | 1.3757 | 11.3 | (3,2,1) |
| 75.74 | 1.2558 | 33.2 | (3,3,2) |
| 81.25 | 1.1840 | 14.5 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.66875
eV/atom
Energy/atom
-4.25030
eV/atom
Energy above Hull
0.7396
eV/atom
Uncorrected Energy
-4.2503
eV/atom
Volume/atom
19.41
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1174
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002020
μB/ų
Elastic Properties
KVRH
88.355
GPa
GVRH
36.564
GPa
Young's Modulus E
96.395
GPa
Poisson Ratio ν
0.318
Pugh Ratio K/G
2.416
Vickers Hardness Est.
2.849
GPa
Ductility
Brittle
Anisotropy
0.023
Lame λ
63.979
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
4.6463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.244%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1391
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.215
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Mg-rich Multi-Component
Matrix Element
Mg · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0230
Homogeneous Poisson ν
0.3180
Debye Temperature
269.9
K
Sound Velocity
2,436.5
m/s
Homogeneity
0.3180
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631335
Reference Citation
The crystal structure and related material properties of MgTaZn were obtained from the Materials Project database (MP-ID: mp-631335, 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_MgTaZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35033588
_cell_length_b 4.35033588
_cell_length_c 4.35033588
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTaZn
_chemical_formula_sum 'Mg1 Ta1 Zn1'
_cell_volume 58.21747552
_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
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.75000000 0.75000000 0.75000000 1.0
