Basic Information
Formula
HfCuSn
MP-ID
mp-1018713
Elements
3
Sites
6
Density
10.9066
g/cm³
Volume
109.85
ų
Cell a
4.4476
Å
Cell b
4.4476
Å
Cell c
6.4124
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.09 | 3.8517 | 15.2 | (1,0,-1,0) |
| 27.00 | 3.3018 | 10.7 | (1,0,-1,1) |
| 27.83 | 3.2062 | 1.0 | (0,0,0,2) |
| 36.46 | 2.4642 | 100.0 | (1,0,-1,2) |
| 40.57 | 2.2238 | 24.7 | (1,1,-2,0) |
| 40.57 | 2.2238 | 49.5 | (2,-1,-1,0) |
| 47.19 | 1.9259 | 1.6 | (2,0,-2,0) |
| 48.72 | 1.8690 | 8.2 | (1,0,-1,3) |
| 49.41 | 1.8445 | 2.3 | (2,0,-2,1) |
| 49.91 | 1.8273 | 1.2 | (2,-1,-1,2) |
| 55.67 | 1.6509 | 29.8 | (2,0,-2,2) |
| 57.49 | 1.6031 | 5.7 | (0,0,0,4) |
| 62.78 | 1.4800 | 4.6 | (1,0,-1,4) |
| 63.95 | 1.4558 | 1.3 | (3,-1,-2,0) |
| 65.21 | 1.4308 | 3.5 | (2,0,-2,3) |
| 65.78 | 1.4197 | 2.1 | (3,-1,-2,1) |
| 71.12 | 1.3256 | 28.8 | (3,-1,-2,2) |
| 72.72 | 1.3004 | 5.8 | (1,1,-2,4) |
| 72.72 | 1.3004 | 11.6 | (2,-1,-1,4) |
| 73.80 | 1.2839 | 12.8 | (3,0,-3,0) |
| 77.47 | 1.2321 | 2.4 | (2,0,-2,4) |
| 78.63 | 1.2168 | 3.7 | (1,0,-1,5) |
| 79.69 | 1.2032 | 4.0 | (3,-1,-2,3) |
| 87.79 | 1.1119 | 2.8 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.26913
eV/atom
Energy/atom
-6.29112
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2063
eV/atom
Volume/atom
18.31
ų
c/a Ratio
1.4418
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Hf · 0.333
Element Family
5d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
0.6175
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2980
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.543
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018713
Reference Citation
The crystal structure and related material properties of HfCuSn were obtained from the Materials Project database (MP-ID: mp-1018713, 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_HfCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44754839
_cell_length_b 4.44754839
_cell_length_c 6.41241005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuSn
_chemical_formula_sum 'Hf2 Cu2 Sn2'
_cell_volume 109.84828868
_cell_formula_units_Z 2
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
Hf Hf0 1 -0.00000000 -0.00000000 0.50492347 1.0
Hf Hf1 1 0.00000000 -0.00000000 0.00492347 1.0
Cu Cu2 1 0.66666700 0.33333300 0.18653300 1.0
Cu Cu3 1 0.33333300 0.66666700 0.68653300 1.0
Sn Sn4 1 0.66666700 0.33333300 0.76034553 1.0
Sn Sn5 1 0.33333300 0.66666700 0.26034553 1.0
