HfB6

传统材料 TRA

MP-ID: mp-1004377 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfB6

MP-ID

mp-1004377

Elements

Sites

Density

6.1459

g/cm³

Volume

65.75

Å³

Cell a

4.0362

Cell b

4.0362

Cell c

4.0362

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

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
22.02	4.0362	74.3	(1,0,0)
31.34	2.8540	100.0	(1,1,0)
38.64	2.3303	42.1	(1,1,1)
44.92	2.0181	21.2	(2,0,0)
50.57	1.8050	50.8	(2,1,0)
55.79	1.6478	29.7	(2,1,1)
65.40	1.4270	10.6	(2,2,0)
69.92	1.3454	27.6	(2,2,1)
74.31	1.2764	19.8	(3,1,0)
78.62	1.2170	13.4	(3,1,1)
82.85	1.1651	2.8	(2,2,2)
87.05	1.1194	9.3	(3,2,0)

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Energy Properties

Formation Energy/atom

0.07074

eV/atom

Energy/atom

-12.67634

eV/atom

Energy above Hull

0.5357

eV/atom

Uncorrected Energy

-7.0482

eV/atom

Volume/atom

9.39

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

181.947

GPa

G_VRH

16.360

GPa

Young's Modulus E

47.652

GPa

Poisson Ratio ν

0.456

Pugh Ratio K/G

11.121

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-14.825

Lame λ

171.040

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.857

Element Family

N/A

Solute Fraction

0.143

Interstitial Fraction

0.857

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.504

Family

Binary Alloy

Matrix Element

B · 0.857

Related Tasks

Related computation task IDs (5)

aaadoqso aaadwadh aaadxlhr aaaepqyw aaafbjsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1004377

Reference Citation

The crystal structure and related material properties of HfB6 were obtained from the Materials Project database (MP-ID: mp-1004377, 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…

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Raw CIF Data

# generated using pymatgen
data_HfB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03616000
_cell_length_b   4.03616000
_cell_length_c   4.03616000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB6
_chemical_formula_sum   'Hf1 B6'
_cell_volume   65.75141783
_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
  B  B1  1  0.19684000  0.50000000  0.50000000  1.0
  B  B2  1  0.50000000  0.50000000  0.80316000  1.0
  B  B3  1  0.50000000  0.50000000  0.19684000  1.0
  B  B4  1  0.50000000  0.19684000  0.50000000  1.0
  B  B5  1  0.50000000  0.80316000  0.50000000  1.0
  B  B6  1  0.80316000  0.50000000  0.50000000  1.0

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