Hf3Pb

传统材料 TRA

MP-ID: mp-1006132 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Hf3Pb

MP-ID

mp-1006132

Elements

Sites

Density

14.0232

g/cm³

Volume

175.88

Å³

Cell a

6.2926

Cell b

6.2926

Cell c

5.1291

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

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 18)

2θ	d (Å)	I	hkl
23.82	3.7350	1.0	(1,0,-1,1)
32.87	2.7248	35.2	(2,0,-2,0)
34.99	2.5646	39.8	(0,0,0,2)
37.37	2.4063	100.0	(2,0,-2,1)
37.37	2.4063	50.0	(2,-2,0,1)
48.76	1.8675	23.7	(2,0,-2,2)
58.69	1.5731	27.3	(4,-2,-2,0)
64.33	1.4482	20.9	(2,0,-2,3)
64.33	1.4482	10.4	(2,-2,0,3)
68.92	1.3624	4.2	(4,0,-4,0)
70.19	1.3410	10.8	(2,2,-4,2)
70.19	1.3410	21.5	(4,-2,-2,2)
71.67	1.3167	15.2	(4,0,-4,1)
71.67	1.3167	7.6	(4,-4,0,1)
73.91	1.2823	4.7	(0,0,0,4)
79.70	1.2032	3.8	(4,0,-4,2)
79.70	1.2032	1.9	(4,-4,0,2)
83.28	1.1602	5.2	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.03982

eV/atom

Energy/atom

-47.97466

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-47.9747

eV/atom

Volume/atom

21.99

Å³

c/a Ratio

0.8151

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 · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.700

Family

Binary Alloy

Matrix Element

Hf · 0.750

Related Tasks

Related computation task IDs (5)

aaadohfn aaadvssj aaaelbwe aaaeqcsd aaafibuf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006132

Reference Citation

The crystal structure and related material properties of Hf3Pb were obtained from the Materials Project database (MP-ID: mp-1006132, 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_Hf3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29255620
_cell_length_b   6.29255620
_cell_length_c   5.12912807
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Pb
_chemical_formula_sum   'Hf6 Pb2'
_cell_volume   175.88484278
_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  0.16413897  0.32827694  0.25000000  1.0
  Hf  Hf1  1  0.67172306  0.83586103  0.25000000  1.0
  Hf  Hf2  1  0.16413897  0.83586103  0.25000000  1.0
  Hf  Hf3  1  0.83586103  0.67172306  0.75000000  1.0
  Hf  Hf4  1  0.32827694  0.16413897  0.75000000  1.0
  Hf  Hf5  1  0.83586103  0.16413897  0.75000000  1.0
  Pb  Pb6  1  0.33333300  0.66666700  0.75000000  1.0
  Pb  Pb7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link