Hf6GePb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201926 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf6GePb2

MP-ID

mp-3201926

Elements

Sites

Density

13.3444

g/cm³

Volume

193.87

Å³

Cell a

3.8541

Cell b

7.6213

Cell c

7.6213

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
23.08	3.8541	6.3	(1,0,-1,0)
23.34	3.8107	1.3	(0,1,-1,-2)
33.06	2.7098	100.0	(1,1,-2,1)
35.82	2.5067	53.5	(1,0,-1,2)
36.00	2.4947	49.6	(0,1,-1,2)
41.02	2.2001	12.3	(0,0,0,3)
41.02	2.2001	24.6	(0,3,-3,0)
43.20	2.0942	31.5	(1,1,-2,2)
47.16	1.9270	20.8	(2,0,-2,0)
47.73	1.9053	4.2	(0,2,-2,2)
49.81	1.8306	4.4	(0,1,-1,3)
53.66	1.7080	1.5	(1,2,-3,2)
53.66	1.7080	3.0	(1,2,-3,-4)
55.58	1.6535	4.3	(1,1,-2,3)
55.58	1.6535	4.3	(1,4,-5,-1)
60.73	1.5250	22.2	(2,1,-3,2)
61.09	1.5169	2.6	(1,0,-1,4)
61.09	1.5169	1.3	(1,4,-5,-4)
61.21	1.5142	1.1	(0,2,-2,3)
61.21	1.5142	2.2	(0,2,-2,-5)
64.26	1.4496	19.9	(2,0,-2,3)
64.72	1.4403	4.8	(0,1,-1,4)
64.72	1.4403	2.4	(0,4,-4,-5)
66.32	1.4093	7.7	(1,2,-3,3)

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Energy Properties

Formation Energy/atom

-0.34993

eV/atom

Energy/atom

-44.50001

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-44.5000

eV/atom

Volume/atom

21.54

Å³

c/a Ratio

1.9775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.1158

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4439

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.260

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.667

Related Tasks

Related computation task IDs (1)

aaahaepa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201926

Reference Citation

The crystal structure and related material properties of Hf6GePb2 were obtained from the Materials Project database (MP-ID: mp-3201926, 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_Hf6GePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85408502
_cell_length_b   7.62130444
_cell_length_c   7.62130493
_cell_angle_alpha   119.99999374
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf6GePb2
_chemical_formula_sum   'Hf6 Ge1 Pb2'
_cell_volume   193.86999454
_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  0.24270029  0.00000000  1.0
  Hf  Hf1  1  0.00000000  0.61210219  0.00000000  1.0
  Hf  Hf2  1  0.50000000  0.00000000  0.24270029  1.0
  Hf  Hf3  1  0.00000000  0.38789881  0.38789881  1.0
  Hf  Hf4  1  0.00000000  0.00000000  0.61210219  1.0
  Hf  Hf5  1  0.50000000  0.75729971  0.75729971  1.0
  Ge  Ge6  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb7  1  0.50000000  0.66666800  0.33333400  1.0
  Pb  Pb8  1  0.50000000  0.33333400  0.66666800  1.0

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