HfC
传统材料 TRAMP-ID: mp-1096993 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HfC
MP-ID
mp-1096993
Elements
2
Sites
4
Density
12.5654
g/cm³
Volume
50.35
ų
Cell a
3.3429
Å
Cell b
3.3429
Å
Cell c
5.2027
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.89 | 2.8950 | 18.3 | (1,0,-1,0) |
| 34.48 | 2.6014 | 21.2 | (0,0,0,2) |
| 35.49 | 2.5297 | 100.0 | (1,0,-1,1) |
| 46.96 | 1.9350 | 18.6 | (1,0,-1,2) |
| 54.93 | 1.6714 | 21.2 | (2,-1,-1,0) |
| 62.42 | 1.4877 | 19.7 | (1,0,-1,3) |
| 64.36 | 1.4475 | 2.5 | (2,0,-2,0) |
| 66.49 | 1.4062 | 19.9 | (2,-1,-1,2) |
| 67.12 | 1.3945 | 15.9 | (2,0,-2,1) |
| 72.70 | 1.3007 | 3.1 | (0,0,0,4) |
| 75.10 | 1.2649 | 4.5 | (2,0,-2,2) |
| 81.05 | 1.1864 | 2.7 | (1,0,-1,4) |
| 87.85 | 1.1113 | 2.7 | (2,-2,0,3) |
| 87.85 | 1.1113 | 5.3 | (2,0,-2,3) |
| 89.59 | 1.0942 | 2.2 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.92574
eV/atom
Energy/atom
-28.47507
eV/atom
Energy above Hull
0.1972
eV/atom
Uncorrected Energy
-10.3346
eV/atom
Volume/atom
12.59
ų
c/a Ratio
1.5564
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
0.493
Family
Binary Alloy
Matrix Element
Hf · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096993
Reference Citation
The crystal structure and related material properties of HfC were obtained from the Materials Project database (MP-ID: mp-1096993, 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 3.34286611
_cell_length_b 3.34286611
_cell_length_c 5.20271400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000210
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfC
_chemical_formula_sum 'Hf2 C2'
_cell_volume 50.34989151
_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 0.33333300 0.66666700 0.25000000 1.0
Hf Hf1 1 0.66666700 0.33333300 0.75000000 1.0
C C2 1 0.00000000 0.00000000 0.50000000 1.0
C C3 1 0.00000000 0.00000000 0.00000000 1.0
