Basic Information
Formula
HfAl5Ni2
MP-ID
mp-1025457
Elements
3
Sites
8
Density
6.2722
g/cm³
Volume
114.05
ų
Cell a
3.9802
Å
Cell b
3.9802
Å
Cell c
7.7298
Å
α Angle
104.92
°
β Angle
104.92
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 12.29 | 7.1993 | 5.0 | (0,0,1) |
| 23.19 | 3.8363 | 79.3 | (1,0,-1) |
| 24.73 | 3.5996 | 39.4 | (0,0,2) |
| 29.15 | 3.0637 | 28.3 | (1,0,-2) |
| 31.80 | 2.8144 | 37.6 | (1,-1,0) |
| 34.21 | 2.6212 | 12.9 | (1,1,-2) |
| 37.48 | 2.3998 | 6.2 | (0,0,3) |
| 38.59 | 2.3331 | 31.4 | (1,0,-3) |
| 40.69 | 2.2172 | 33.3 | (1,1,-3) |
| 40.69 | 2.2172 | 100.0 | (1,-1,2) |
| 45.58 | 1.9901 | 52.7 | (2,0,-1) |
| 47.40 | 1.9181 | 1.1 | (2,0,-2) |
| 49.91 | 1.8273 | 3.9 | (1,0,-4) |
| 50.72 | 1.7998 | 13.0 | (0,0,4) |
| 51.75 | 1.7665 | 14.2 | (2,1,-2) |
| 51.75 | 1.7665 | 4.7 | (2,1,-1) |
| 52.55 | 1.7416 | 10.1 | (2,0,-3) |
| 52.55 | 1.7416 | 10.1 | (2,0,1) |
| 55.02 | 1.6689 | 10.1 | (2,1,-3) |
| 60.43 | 1.5319 | 6.6 | (2,0,-4) |
| 61.12 | 1.5163 | 16.3 | (1,1,-5) |
| 61.22 | 1.5141 | 16.2 | (2,1,-4) |
| 62.58 | 1.4844 | 10.0 | (1,0,-5) |
| 66.44 | 1.4072 | 16.7 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.58322
eV/atom
Energy/atom
-13.43014
eV/atom
Energy above Hull
0.0124
eV/atom
Uncorrected Energy
-13.4301
eV/atom
Volume/atom
14.26
ų
c/a Ratio
1.9421
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
126.648
GPa
GVRH
84.924
GPa
Young's Modulus E
208.229
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.491
Vickers Hardness Est.
13.844
GPa
Ductility
Ductile
Anisotropy
0.075
Lame λ
70.032
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.625
Element Family
PostTransition-Noble
Solute Fraction
0.375
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0750
Homogeneous Poisson ν
0.2260
Debye Temperature
500.1
K
Sound Velocity
4,073.9
m/s
Homogeneity
0.2260
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025457
Reference Citation
The crystal structure and related material properties of HfAl5Ni2 were obtained from the Materials Project database (MP-ID: mp-1025457, 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_HfAl5Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98016123
_cell_length_b 3.98016123
_cell_length_c 7.72983702
_cell_angle_alpha 104.91907305
_cell_angle_beta 104.91907305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfAl5Ni2
_chemical_formula_sum 'Hf1 Al5 Ni2'
_cell_volume 114.04860687
_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
Al Al1 1 0.14739019 0.64739019 0.29478037 1.0
Al Al2 1 0.85260981 0.35260981 0.70521963 1.0
Al Al3 1 0.64739019 0.14739019 0.29478037 1.0
Al Al4 1 0.35260981 0.85260981 0.70521963 1.0
Al Al5 1 0.50000000 0.50000000 -0.00000000 1.0
Ni Ni6 1 0.24008039 0.24008039 0.48015877 1.0
Ni Ni7 1 0.75991961 0.75991961 0.51984123 1.0
