HfAu2
Traditional Materials TRAMP-ID: mp-1018153 · Space group: I4/mmm (#139)
Basic Information
Formula
HfAu2
MP-ID
mp-1018153
Elements
2
Sites
3
Density
17.3557
g/cm³
Volume
54.77
ų
Cell a
3.5457
Å
Cell b
3.5457
Å
Cell c
5.0270
Å
α Angle
110.66
°
β Angle
110.66
°
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.81 | 2.5073 | 68.1 | (1,1,-1) |
| 35.82 | 2.5071 | 68.1 | (1,-1,0) |
| 40.13 | 2.2470 | 100.0 | (1,0,-2) |
| 40.14 | 2.2465 | 99.9 | (1,0,1) |
| 51.55 | 1.7729 | 48.9 | (2,0,-1) |
| 64.13 | 1.4521 | 12.8 | (0,0,3) |
| 67.26 | 1.3920 | 22.2 | (2,1,-3) |
| 67.27 | 1.3918 | 22.2 | (2,-1,-2) |
| 67.28 | 1.3917 | 22.2 | (2,-1,1) |
| 67.28 | 1.3916 | 22.2 | (2,1,0) |
| 75.68 | 1.2568 | 8.0 | (1,1,-4) |
| 75.69 | 1.2566 | 16.0 | (1,-1,3) |
| 75.70 | 1.2564 | 8.0 | (1,1,2) |
| 75.90 | 1.2536 | 8.0 | (2,2,-2) |
| 75.90 | 1.2536 | 8.0 | (2,-2,0) |
| 86.66 | 1.1235 | 11.8 | (2,0,-4) |
| 86.68 | 1.1232 | 11.8 | (2,0,2) |
| 86.87 | 1.1213 | 11.7 | (3,1,-2) |
| 86.88 | 1.1212 | 11.7 | (3,-1,-1) |
| 89.52 | 1.0948 | 11.1 | (3,0,-3) |
| 89.54 | 1.0946 | 11.1 | (3,0,0) |
Energy Properties
Formation Energy/atom
-0.61613
eV/atom
Energy/atom
-49.38990
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-49.3899
eV/atom
Volume/atom
18.26
ų
c/a Ratio
1.4178
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0012
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
152.120
GPa
GVRH
13.529
GPa
Young's Modulus E
39.418
GPa
Poisson Ratio ν
0.457
Pugh Ratio K/G
11.244
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-15.095
Lame λ
143.101
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 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
0.868
Family
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018153
Reference Citation
The crystal structure and related material properties of HfAu2 were obtained from the Materials Project database (MP-ID: mp-1018153, 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_HfAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54571030
_cell_length_b 3.54571030
_cell_length_c 5.02700773
_cell_angle_alpha 110.66383168
_cell_angle_beta 110.66383168
_cell_angle_gamma 89.99696521
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAu2
_chemical_formula_sum 'Hf1 Au2'
_cell_volume 54.76764188
_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 0.00000000 0.00000000 0.00000000 1.0
Au Au1 1 0.66723793 0.66723793 0.33470025 1.0
Au Au2 1 0.33276207 0.33276207 0.66529975 1.0
