Hf
传统材料 TRAMP-ID: mp-100 · Space group: Im-3m (#229)
Basic Information
Formula
Hf
MP-ID
mp-100
Elements
1
Sites
1
Density
13.4193
g/cm³
Volume
22.09
ų
Cell a
3.0614
Å
Cell b
3.0614
Å
Cell c
3.0614
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Im-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 35.93 | 2.4996 | 66.7 | (0,1,0) |
| 35.93 | 2.4996 | 100.0 | (1,0,-1) |
| 35.93 | 2.4996 | 33.3 | (1,0,0) |
| 51.72 | 1.7675 | 11.9 | (1,-1,-1) |
| 51.72 | 1.7675 | 11.9 | (1,-1,1) |
| 51.72 | 1.7675 | 11.9 | (1,1,-1) |
| 64.58 | 1.4432 | 6.1 | (1,-2,0) |
| 64.58 | 1.4432 | 30.7 | (1,0,-2) |
| 64.58 | 1.4432 | 18.4 | (2,-1,-1) |
| 64.58 | 1.4432 | 12.3 | (1,1,0) |
| 64.58 | 1.4432 | 6.1 | (2,0,-1) |
| 76.17 | 1.2498 | 7.7 | (0,2,0) |
| 76.17 | 1.2498 | 7.7 | (2,-2,0) |
| 76.17 | 1.2498 | 3.8 | (2,0,-2) |
| 76.17 | 1.2498 | 3.8 | (2,0,0) |
| 87.20 | 1.1179 | 8.4 | (1,-1,-2) |
| 87.20 | 1.1179 | 2.8 | (2,-1,-2) |
| 87.20 | 1.1179 | 2.8 | (1,-2,2) |
| 87.20 | 1.1179 | 11.2 | (1,2,-1) |
| 87.20 | 1.1179 | 2.8 | (2,-1,1) |
| 87.20 | 1.1179 | 2.8 | (2,1,-2) |
| 87.20 | 1.1179 | 2.8 | (2,1,-1) |
Energy Properties
Formation Energy/atom
0.21218
eV/atom
Energy/atom
-44.93924
eV/atom
Energy above Hull
0.2122
eV/atom
Uncorrected Energy
-44.9392
eV/atom
Volume/atom
22.09
ų
c/a Ratio
1.0000
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
99.012
GPa
GVRH
-27.239
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-3.635
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-6.582
Lame λ
117.171
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.431
Family
Pure Metal
Matrix Element
Hf · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-100
Reference Citation
The crystal structure and related material properties of Hf were obtained from the Materials Project database (MP-ID: mp-100, 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_Hf
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06138545
_cell_length_b 3.06138662
_cell_length_c 3.06138638
_cell_angle_alpha 109.47121201
_cell_angle_beta 109.47121988
_cell_angle_gamma 109.47123329
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf
_chemical_formula_sum Hf1
_cell_volume 22.08678133
_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
