HfC
传统材料 TRAMP-ID: mp-1001918 · Space group: Pm-3m (#221)
Basic Information
Formula
HfC
MP-ID
mp-1001918
Elements
2
Sites
2
Density
13.0208
g/cm³
Volume
24.29
ų
Cell a
2.8963
Å
Cell b
2.8963
Å
Cell c
2.8963
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.87 | 2.8963 | 100.0 | (1,0,0) |
| 44.23 | 2.0480 | 95.6 | (1,1,0) |
| 54.91 | 1.6722 | 27.7 | (1,1,1) |
| 64.33 | 1.4481 | 15.5 | (2,0,0) |
| 73.05 | 1.2952 | 36.1 | (2,1,0) |
| 81.39 | 1.1824 | 32.3 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.21618
eV/atom
Energy/atom
-27.33315
eV/atom
Energy above Hull
1.3391
eV/atom
Uncorrected Energy
-9.1927
eV/atom
Volume/atom
12.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
205.719
GPa
GVRH
-122.043
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-1.686
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
7.666
Lame λ
287.081
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Hf · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001918
Reference Citation
The crystal structure and related material properties of HfC were obtained from the Materials Project database (MP-ID: mp-1001918, 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_HfC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89625200
_cell_length_b 2.89625200
_cell_length_c 2.89625200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfC
_chemical_formula_sum 'Hf1 C1'
_cell_volume 24.29456012
_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
C C1 1 0.50000000 0.50000000 0.50000000 1.0
