HfC

传统材料 TRA

MP-ID: mp-1008832 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

HfC

MP-ID

mp-1008832

Elements

Sites

Density

11.9991

g/cm³

Volume

26.36

Å³

Cell a

3.2307

Cell b

3.2307

Cell c

2.9165

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
30.65	2.9165	52.0	(0,0,0,1)
31.99	2.7979	50.0	(1,-1,0,0)
31.99	2.7979	100.0	(1,0,-1,0)
44.89	2.0191	44.5	(1,-1,0,1)
44.89	2.0191	89.0	(1,0,-1,1)
57.01	1.6154	22.9	(2,-1,-1,0)
57.01	1.6154	11.5	(1,1,-2,0)
63.83	1.4583	8.1	(0,0,0,2)
66.13	1.4131	24.5	(2,-1,-1,1)
66.13	1.4131	12.3	(1,1,-2,1)
66.88	1.3990	6.2	(2,-2,0,0)
66.88	1.3990	12.4	(2,0,-2,0)
73.19	1.2932	28.8	(1,0,-1,2)
75.35	1.2614	9.6	(2,-2,0,1)
75.35	1.2614	19.3	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-0.35946

eV/atom

Energy/atom

-27.90879

eV/atom

Energy above Hull

0.7634

eV/atom

Uncorrected Energy

-9.7684

eV/atom

Volume/atom

13.18

Å³

c/a Ratio

0.9028

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.424

Family

Binary Alloy

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaacifxe aaaddraw aaadsbyb aaaetsou aaafckzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008832

Reference Citation

The crystal structure and related material properties of HfC were obtained from the Materials Project database (MP-ID: mp-1008832, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23073065
_cell_length_b   3.23073065
_cell_length_c   2.91653000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001325
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfC
_chemical_formula_sum   'Hf1 C1'
_cell_volume   26.36322430
_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  0.33333300  0.66666700  0.50000000  1.0

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