Hf

传统材料 TRA

MP-ID: mp-1009460 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

MP-ID

mp-1009460

Elements

Sites

Density

13.5099

g/cm³

Volume

65.82

Å³

Cell a

4.9623

Cell b

4.9623

Cell c

3.0862

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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 24)

2θ	d (Å)	I	hkl
28.93	3.0862	10.9	(0,0,0,1)
35.82	2.5068	100.0	(1,0,-1,1)
35.82	2.5068	50.0	(1,-1,0,1)
36.20	2.4812	54.7	(1,1,-2,0)
36.20	2.4812	54.7	(1,-2,1,0)
36.20	2.4812	54.7	(2,-1,-1,0)
46.99	1.9338	5.9	(1,1,-2,1)
46.99	1.9337	11.7	(2,-1,-1,1)
51.85	1.7635	35.2	(2,0,-2,1)
51.85	1.7634	17.6	(2,-2,0,1)
59.95	1.5431	12.8	(0,0,0,2)
64.87	1.4374	18.0	(2,1,-3,1)
64.87	1.4374	18.0	(3,-1,-2,1)
64.87	1.4374	9.0	(2,-3,1,1)
64.87	1.4374	9.0	(3,-2,-1,1)
65.12	1.4325	10.0	(0,3,-3,0)
65.12	1.4325	10.0	(3,0,-3,0)
65.12	1.4325	10.0	(3,-3,0,0)
72.08	1.3104	14.9	(1,1,-2,2)
72.08	1.3104	29.8	(2,-1,-1,2)
72.78	1.2994	1.6	(0,3,-3,1)
72.78	1.2994	1.6	(3,0,-3,1)
72.78	1.2994	1.6	(3,-3,0,1)
76.84	1.2406	6.3	(2,2,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

0.03218

eV/atom

Energy/atom

-45.11924

eV/atom

Energy above Hull

0.0322

eV/atom

Uncorrected Energy

-45.1192

eV/atom

Volume/atom

21.94

Å³

c/a Ratio

0.6219

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.551

Family

Pure Metal

Matrix Element

Hf · 1.000

Related Tasks

Related computation task IDs (5)

aaacinep aaadwldf aaaegpqh aaaetsod aaafcklm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009460

Reference Citation

The crystal structure and related material properties of Hf were obtained from the Materials Project database (MP-ID: mp-1009460, 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_Hf
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96232930
_cell_length_b   4.96232979
_cell_length_c   3.08623225
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99928571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf
_chemical_formula_sum   Hf3
_cell_volume   65.81631559
_cell_formula_units_Z   3
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  0.66671495  0.33337184  0.50000000  1.0
  Hf  Hf1  1  0.33337184  0.66671495  0.50000000  1.0
  Hf  Hf2  1  0.00001321  0.00001321  -0.00000000  1.0

Get direct link