Hf5Pb

传统材料 TRA

MP-ID: mp-1018715 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Hf5Pb

MP-ID

mp-1018715

Elements

Sites

Density

13.3215

g/cm³

Volume

137.07

Å³

Cell a

3.1866

Cell b

3.1866

Cell c

13.4985

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
34.49	2.6005	100.0	(1,0,3)
40.01	2.2533	33.8	(1,1,0)
40.08	2.2498	16.1	(0,0,6)
57.87	1.5933	11.6	(2,0,0)
57.92	1.5921	22.3	(1,1,6)
69.14	1.3586	27.2	(2,1,3)
69.23	1.3570	12.5	(1,0,9)
72.73	1.3003	11.4	(2,0,6)
86.36	1.1267	3.9	(2,2,0)
86.52	1.1249	1.7	(0,0,12)

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Energy Properties

Formation Energy/atom

0.02051

eV/atom

Energy/atom

-46.98653

eV/atom

Energy above Hull

0.0682

eV/atom

Uncorrected Energy

-46.9865

eV/atom

Volume/atom

22.85

Å³

c/a Ratio

4.2360

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

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Binary Alloy

Matrix Element

Hf · 0.833

Related Tasks

Related computation task IDs (5)

aaadonrl aaadtqdi aaaemiav aaaeqjki aaafbkhe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018715

Reference Citation

The crystal structure and related material properties of Hf5Pb were obtained from the Materials Project database (MP-ID: mp-1018715, 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_Hf5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18663638
_cell_length_b   3.18663638
_cell_length_c   13.49848955
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Pb
_chemical_formula_sum   'Hf5 Pb1'
_cell_volume   137.07245605
_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  0.50000000  0.50000000  0.33448228  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.66551772  1.0
  Hf  Hf2  1  -0.00000000  0.00000000  0.17598680  1.0
  Hf  Hf3  1  0.00000000  -0.00000000  0.82401320  1.0
  Hf  Hf4  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pb  Pb5  1  0.50000000  0.50000000  -0.00000000  1.0

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