Hf3Ni
Traditional Materials TRAMP-ID: mp-1184747 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf3Ni
MP-ID
mp-1184747
Elements
2
Sites
8
Density
12.9985
g/cm³
Volume
151.81
ų
Cell a
5.9240
Å
Cell b
5.9240
Å
Cell c
4.9950
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 17.28 | 5.1303 | 2.7 | (1,0,-1,0) |
| 24.88 | 3.5789 | 21.6 | (1,0,-1,1) |
| 30.17 | 2.9620 | 4.6 | (2,-1,-1,0) |
| 30.17 | 2.9620 | 2.3 | (1,1,-2,0) |
| 34.98 | 2.5652 | 34.8 | (2,0,-2,0) |
| 35.96 | 2.4975 | 43.4 | (0,0,0,2) |
| 39.49 | 2.2819 | 50.0 | (2,-2,0,1) |
| 39.49 | 2.2819 | 100.0 | (2,0,-2,1) |
| 46.85 | 1.9391 | 3.2 | (3,-1,-2,0) |
| 47.63 | 1.9093 | 2.7 | (2,-1,-1,2) |
| 47.63 | 1.9093 | 1.4 | (1,1,-2,2) |
| 50.49 | 1.8077 | 2.1 | (3,-1,-2,1) |
| 50.49 | 1.8077 | 1.0 | (2,1,-3,1) |
| 51.04 | 1.7894 | 23.9 | (2,0,-2,2) |
| 53.59 | 1.7101 | 1.0 | (3,0,-3,0) |
| 58.26 | 1.5837 | 2.3 | (1,0,-1,3) |
| 60.44 | 1.5316 | 3.1 | (3,-1,-2,2) |
| 62.74 | 1.4810 | 16.9 | (4,-2,-2,0) |
| 62.74 | 1.4810 | 8.4 | (2,2,-4,0) |
| 66.23 | 1.4110 | 1.7 | (3,0,-3,2) |
| 67.01 | 1.3966 | 31.6 | (2,0,-2,3) |
| 68.58 | 1.3685 | 1.7 | (4,-1,-3,1) |
| 73.89 | 1.2826 | 1.3 | (4,-4,0,0) |
| 73.89 | 1.2826 | 2.6 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.04024
eV/atom
Energy/atom
-36.81875
eV/atom
Energy above Hull
0.2986
eV/atom
Uncorrected Energy
-8.8739
eV/atom
Volume/atom
18.98
ų
c/a Ratio
0.8432
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.522
Family
Binary Alloy
Matrix Element
Hf · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184747
Reference Citation
The crystal structure and related material properties of Hf3Ni were obtained from the Materials Project database (MP-ID: mp-1184747, 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_Hf3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92399684
_cell_length_b 5.92399684
_cell_length_c 4.99494900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000940
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ni
_chemical_formula_sum 'Hf6 Ni2'
_cell_volume 151.80682091
_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 0.65632500 0.82816300 0.25000000 1.0
Hf Hf1 1 0.17183700 0.34367500 0.25000000 1.0
Hf Hf2 1 0.82816300 0.17183700 0.75000000 1.0
Hf Hf3 1 0.34367500 0.17183700 0.75000000 1.0
Hf Hf4 1 0.82816300 0.65632500 0.75000000 1.0
Hf Hf5 1 0.17183700 0.82816300 0.25000000 1.0
Ni Ni6 1 0.66666700 0.33333300 0.25000000 1.0
Ni Ni7 1 0.33333300 0.66666700 0.75000000 1.0
