Basic Information
Formula
Hf2Zn
MP-ID
mp-1014231
Elements
2
Sites
3
Density
12.0429
g/cm³
Volume
58.24
ų
Cell a
3.2245
Å
Cell b
3.2245
Å
Cell c
6.0469
Å
α Angle
105.43
°
β Angle
105.43
°
γ Angle
90.08
°
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.82 | 5.6017 | 11.5 | (0,0,1) |
| 28.81 | 3.0988 | 15.2 | (1,0,0) |
| 28.81 | 3.0986 | 15.3 | (1,0,-1) |
| 31.95 | 2.8008 | 10.8 | (0,0,2) |
| 36.83 | 2.4407 | 100.0 | (1,0,1) |
| 36.83 | 2.4404 | 99.9 | (1,0,-2) |
| 39.50 | 2.2817 | 42.0 | (1,-1,0) |
| 39.55 | 2.2784 | 41.9 | (1,1,-1) |
| 42.79 | 2.1131 | 2.0 | (1,-1,1) |
| 42.85 | 2.1107 | 1.0 | (1,1,0) |
| 48.77 | 1.8672 | 21.3 | (0,0,3) |
| 51.67 | 1.7690 | 5.8 | (1,-1,2) |
| 51.72 | 1.7676 | 2.9 | (1,1,1) |
| 51.72 | 1.7673 | 2.9 | (1,1,-3) |
| 57.13 | 1.6122 | 28.6 | (2,0,-1) |
| 64.48 | 1.4450 | 18.3 | (1,-1,3) |
| 64.52 | 1.4443 | 9.2 | (1,1,2) |
| 64.53 | 1.4441 | 9.1 | (1,1,-4) |
| 65.06 | 1.4337 | 4.5 | (1,0,3) |
| 65.07 | 1.4335 | 4.5 | (1,0,-4) |
| 65.19 | 1.4310 | 1.6 | (2,-1,0) |
| 65.19 | 1.4310 | 1.6 | (2,-1,-1) |
| 65.27 | 1.4295 | 1.6 | (2,1,-1) |
| 65.28 | 1.4294 | 1.7 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.20264
eV/atom
Energy/atom
-33.27378
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.2738
eV/atom
Volume/atom
19.41
ų
c/a Ratio
1.8753
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
109.609
GPa
GVRH
58.908
GPa
Young's Modulus E
149.875
GPa
Poisson Ratio ν
0.272
Pugh Ratio K/G
1.861
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.499
Lame λ
70.337
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Hf · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014231
Reference Citation
The crystal structure and related material properties of Hf2Zn were obtained from the Materials Project database (MP-ID: mp-1014231, 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_Hf2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22446031
_cell_length_b 3.22446031
_cell_length_c 6.04693341
_cell_angle_alpha 105.43418342
_cell_angle_beta 105.43418342
_cell_angle_gamma 90.08103617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2Zn
_chemical_formula_sum 'Hf2 Zn1'
_cell_volume 58.24113612
_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 0.65871348 0.65871348 0.31727152 1.0
Hf Hf1 1 0.34128652 0.34128652 0.68272848 1.0
Zn Zn2 1 -0.00000000 0.00000000 0.00000000 1.0
