Basic Information
Formula
Zn5GaW
MP-ID
mp-3202527
Elements
3
Sites
7
Density
8.7365
g/cm³
Volume
110.36
ų
Cell a
5.2489
Å
Cell b
5.4087
Å
Cell c
5.4087
Å
α Angle
60.25
°
β Angle
60.97
°
γ Angle
60.97
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 19.97 | 4.4457 | 58.2 | (0,1,0) |
| 20.44 | 4.3451 | 52.9 | (1,1,1) |
| 23.58 | 3.7736 | 1.4 | (1,1,0) |
| 33.15 | 2.7027 | 1.2 | (1,2,1) |
| 38.62 | 2.3315 | 11.0 | (0,2,1) |
| 38.87 | 2.3167 | 10.4 | (1,2,2) |
| 39.13 | 2.3022 | 20.4 | (1,1,-1) |
| 39.89 | 2.2600 | 20.2 | (2,2,1) |
| 40.59 | 2.2229 | 53.6 | (0,0,2) |
| 40.59 | 2.2229 | 53.6 | (0,2,0) |
| 41.57 | 2.1725 | 100.0 | (2,2,2) |
| 46.92 | 1.9363 | 35.0 | (0,2,2) |
| 48.23 | 1.8868 | 64.4 | (2,2,0) |
| 51.88 | 1.7622 | 4.8 | (0,2,-1) |
| 51.89 | 1.7622 | 9.1 | (1,3,1) |
| 52.50 | 1.7430 | 2.3 | (2,2,3) |
| 52.50 | 1.7430 | 6.9 | (2,0,-1) |
| 53.71 | 1.7066 | 2.0 | (3,2,2) |
| 53.71 | 1.7066 | 2.0 | (3,1,1) |
| 62.33 | 1.4896 | 1.4 | (0,2,3) |
| 62.33 | 1.4896 | 1.4 | (0,3,2) |
| 62.52 | 1.4857 | 1.3 | (1,3,3) |
| 62.52 | 1.4857 | 1.3 | (1,-2,-2) |
| 62.69 | 1.4819 | 1.4 | (0,0,3) |
Energy Properties
Formation Energy/atom
-0.04946
eV/atom
Energy/atom
-15.38711
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3871
eV/atom
Volume/atom
15.77
ų
c/a Ratio
1.0305
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.714
Element Family
3d-TM
Solute Fraction
0.286
Interstitial Fraction
0.000
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
3.5292
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.280%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2454
smaller = more stable mixing
VEC
9.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202527
Reference Citation
The crystal structure and related material properties of Zn5GaW were obtained from the Materials Project database (MP-ID: mp-3202527, 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_Zn5GaW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24884540
_cell_length_b 5.40865471
_cell_length_c 5.40865502
_cell_angle_alpha 60.25040226
_cell_angle_beta 60.97268604
_cell_angle_gamma 60.97268262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn5GaW
_chemical_formula_sum 'Zn5 Ga1 W1'
_cell_volume 110.35621686
_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
Zn Zn0 1 0.50000000 0.50000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.00000000 1.0
W W6 1 0.00000000 0.00000000 0.00000000 1.0
