Hf2PbC
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1079076 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Hf2PbC
MP-ID
mp-1079076
Elements
3
Sites
8
Density
13.3855
g/cm³
Volume
142.96
ų
Cell a
3.3660
Å
Cell b
3.3660
Å
Cell c
14.5699
Å
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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.67 | 2.9150 | 23.2 | (1,0,-1,0) |
| 35.93 | 2.4994 | 100.0 | (1,0,-1,3) |
| 37.02 | 2.4283 | 19.7 | (0,0,0,6) |
| 48.81 | 1.8658 | 15.1 | (1,0,-1,6) |
| 54.52 | 1.6830 | 21.1 | (2,-1,-1,0) |
| 63.87 | 1.4575 | 3.0 | (2,0,-2,0) |
| 66.01 | 1.4153 | 17.3 | (1,0,-1,9) |
| 67.04 | 1.3960 | 16.7 | (2,0,-2,3) |
| 67.74 | 1.3833 | 20.9 | (2,-1,-1,6) |
| 76.18 | 1.2497 | 4.1 | (2,0,-2,6) |
| 78.83 | 1.2142 | 2.4 | (0,0,0,12) |
| 86.91 | 1.1208 | 2.7 | (1,0,-1,12) |
| 88.81 | 1.1018 | 1.8 | (3,-1,-2,0) |
Energy Properties
Formation Energy/atom
-0.74741
eV/atom
Energy/atom
-39.88121
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.8812
eV/atom
Volume/atom
17.87
ų
c/a Ratio
4.3286
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.250
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.3504
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5753
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-58.197
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Interstitial Alloy
Matrix Element
Hf · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079076
Reference Citation
The crystal structure and related material properties of Hf2PbC were obtained from the Materials Project database (MP-ID: mp-1079076, 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
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Raw CIF Data
# generated using pymatgen
data_Hf2PbC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36597649
_cell_length_b 3.36597649
_cell_length_c 14.56993942
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf2PbC
_chemical_formula_sum 'Hf4 Pb2 C2'
_cell_volume 142.95868363
_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 0.33333300 0.66666700 0.41837065 1.0
Hf Hf1 1 0.66666700 0.33333300 0.58162935 1.0
Hf Hf2 1 0.66666700 0.33333300 0.91837065 1.0
Hf Hf3 1 0.33333300 0.66666700 0.08162935 1.0
Pb Pb4 1 0.33333300 0.66666700 0.75000000 1.0
Pb Pb5 1 0.66666700 0.33333300 0.25000000 1.0
C C6 1 0.00000000 -0.00000000 0.50000000 1.0
C C7 1 0.00000000 -0.00000000 -0.00000000 1.0
