ZrAlW
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631503 · Space group: F-43m (#216)
Basic Information
Formula
ZrAlW
MP-ID
mp-631503
Elements
3
Sites
3
Density
7.7816
g/cm³
Volume
64.45
ų
Cell a
4.5005
Å
Cell b
4.5005
Å
Cell c
4.5005
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.22 | 3.6746 | 100.0 | (1,1,1) |
| 28.04 | 3.1823 | 4.8 | (1,1,0) |
| 40.07 | 2.2502 | 98.4 | (2,1,1) |
| 47.37 | 1.9190 | 50.3 | (2,2,1) |
| 49.62 | 1.8373 | 1.6 | (2,2,2) |
| 57.96 | 1.5912 | 16.6 | (2,2,0) |
| 63.74 | 1.4601 | 20.8 | (3,2,2) |
| 65.60 | 1.4232 | 2.2 | (3,2,1) |
| 72.80 | 1.2992 | 33.6 | (3,3,2) |
| 78.01 | 1.2249 | 15.6 | (3,3,1) |
| 86.50 | 1.1251 | 10.9 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.68393
eV/atom
Energy/atom
-26.26596
eV/atom
Energy above Hull
1.0614
eV/atom
Uncorrected Energy
-7.6976
eV/atom
Volume/atom
21.48
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
0.0279
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000430
μB/ų
Elastic Properties
KVRH
104.983
GPa
GVRH
0.641
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
0.497
Pugh Ratio K/G
163.780
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-9.767
Lame λ
104.556
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
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
1.1289
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.179%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4348
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-18.222
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
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-9.7670
Homogeneous Poisson ν
0.4970
Homogeneity
0.4970
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631503
Reference Citation
The crystal structure and related material properties of ZrAlW were obtained from the Materials Project database (MP-ID: mp-631503, 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_ZrAlW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50044616
_cell_length_b 4.50044616
_cell_length_c 4.50044616
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlW
_chemical_formula_sum 'Zr1 Al1 W1'
_cell_volume 64.45427303
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.50000000 0.50000000 1.0
W W2 1 0.75000000 0.75000000 0.75000000 1.0
