HfC

弹性数据 ELA

MP-ID: mp-1002124 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfC

MP-ID

mp-1002124

Elements

Sites

Density

9.8682

g/cm³

Volume

32.06

Å³

Cell a

3.5657

Cell b

3.5657

Cell c

3.5657

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
30.71	2.9114	100.0	(1,1,1)
35.61	2.5213	44.7	(1,1,0)
51.24	1.7828	40.0	(2,1,1)
60.94	1.5204	43.4	(2,2,1)
63.96	1.4557	11.4	(2,2,2)
75.40	1.2607	6.3	(2,2,0)
83.58	1.1569	18.1	(3,2,2)
86.27	1.1276	15.5	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.48147

eV/atom

Energy/atom

-28.03080

eV/atom

Energy above Hull

0.6414

eV/atom

Uncorrected Energy

-9.8904

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.295

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

158.820

GPa

G_VRH

30.036

GPa

Young's Modulus E

84.764

GPa

Poisson Ratio ν

0.411

Pugh Ratio K/G

5.288

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.907

Lame λ

138.796

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.9070

Homogeneous Poisson ν

0.4110

Debye Temperature

233.5

Sound Velocity

1,977.9

m/s

Homogeneity

0.4110

Related Tasks

Related computation task IDs (6)

aaaciiag aaacllzu aaadrdkj aaadxxml aaaeohsr aaafckor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002124

Reference Citation

The crystal structure and related material properties of HfC were obtained from the Materials Project database (MP-ID: mp-1002124, 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   3.56566373
_cell_length_b   3.56566373
_cell_length_c   3.56566373
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfC
_chemical_formula_sum   'Hf1 C1'
_cell_volume   32.05576539
_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  0.25000000  0.25000000  0.25000000  1.0

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