Hf2Au
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-30383 · Space group: I4/mmm (#139)
Basic Information
Formula
Hf2Au
MP-ID
mp-30383
Elements
2
Sites
3
Density
15.2034
g/cm³
Volume
60.50
ų
Cell a
3.2242
Å
Cell b
3.2242
Å
Cell c
6.2508
Å
α Angle
104.95
°
β Angle
104.95
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.22 | 5.8203 | 1.3 | (0,0,1) |
| 36.22 | 2.4798 | 100.0 | (1,0,1) |
| 36.22 | 2.4798 | 33.3 | (0,1,1) |
| 39.53 | 2.2798 | 26.4 | (1,-1,0) |
| 39.53 | 2.2798 | 26.4 | (1,1,-1) |
| 46.83 | 1.9401 | 16.1 | (0,0,3) |
| 57.14 | 1.6121 | 9.1 | (2,0,-1) |
| 57.14 | 1.6121 | 9.1 | (0,2,-1) |
| 62.90 | 1.4775 | 13.4 | (1,-1,3) |
| 62.90 | 1.4775 | 13.4 | (1,1,2) |
| 69.55 | 1.3516 | 20.3 | (2,-1,1) |
| 69.55 | 1.3516 | 10.1 | (2,1,0) |
| 69.55 | 1.3516 | 10.1 | (1,2,-3) |
| 76.89 | 1.2399 | 7.6 | (2,0,2) |
| 76.89 | 1.2399 | 7.6 | (0,2,-4) |
| 79.91 | 1.2004 | 13.4 | (1,0,4) |
| 85.11 | 1.1399 | 3.1 | (2,-2,0) |
| 85.11 | 1.1399 | 3.1 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.47883
eV/atom
Energy/atom
-47.44142
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-47.4414
eV/atom
Volume/atom
20.17
ų
c/a Ratio
1.9388
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
KVRH
133.005
GPa
GVRH
58.098
GPa
Young's Modulus E
152.142
GPa
Poisson Ratio ν
0.309
Pugh Ratio K/G
2.289
Vickers Hardness Est.
5.170
GPa
Ductility
Brittle
Anisotropy
0.501
Lame λ
94.273
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Hf · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5010
Homogeneous Poisson ν
0.3090
Debye Temperature
239.0
K
Sound Velocity
2,186.1
m/s
Homogeneity
0.3090
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30383
Reference Citation
The crystal structure and related material properties of Hf2Au were obtained from the Materials Project database (MP-ID: mp-30383, 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_Hf2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22416012
_cell_length_b 3.22415982
_cell_length_c 6.25083917
_cell_angle_alpha 104.94537935
_cell_angle_beta 104.94537846
_cell_angle_gamma 90.00001646
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Au
_chemical_formula_sum 'Hf2 Au1'
_cell_volume 60.50277621
_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
Hf Hf0 1 0.66190342 0.66190342 0.32380784 1.0
Hf Hf1 1 0.33809658 0.33809658 0.67619216 1.0
Au Au2 1 -0.00000000 -0.00000000 0.00000000 1.0
