Basic Information
Formula
Hf5Pb3Se
MP-ID
mp-3296064
Elements
3
Sites
18
Density
13.6596
g/cm³
Volume
387.31
ų
Cell a
8.6020
Å
Cell b
8.6020
Å
Cell c
6.0443
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.88 | 7.4496 | 2.4 | (1,-1,0,0) |
| 11.88 | 7.4493 | 4.8 | (1,0,-1,0) |
| 25.42 | 3.5043 | 1.5 | (2,-1,-1,1) |
| 29.56 | 3.0221 | 36.1 | (0,0,0,2) |
| 31.78 | 2.8157 | 8.2 | (3,-2,-1,0) |
| 31.78 | 2.8156 | 8.2 | (3,-1,-2,0) |
| 31.78 | 2.8156 | 8.2 | (2,1,-3,0) |
| 31.96 | 2.8005 | 1.8 | (1,-1,0,2) |
| 31.96 | 2.8005 | 2.7 | (1,0,-1,2) |
| 35.16 | 2.5523 | 44.3 | (3,-2,-1,1) |
| 35.16 | 2.5523 | 14.8 | (2,-3,1,-1) |
| 35.16 | 2.5523 | 29.5 | (3,-1,-2,-1) |
| 35.16 | 2.5523 | 29.5 | (3,-1,-2,1) |
| 35.16 | 2.5522 | 29.5 | (2,1,-3,-1) |
| 35.16 | 2.5522 | 29.5 | (2,1,-3,1) |
| 36.17 | 2.4832 | 50.0 | (3,-3,0,0) |
| 36.17 | 2.4831 | 100.0 | (3,0,-3,0) |
| 36.33 | 2.4727 | 69.6 | (2,-1,-1,-2) |
| 36.33 | 2.4727 | 69.6 | (2,-1,-1,2) |
| 36.33 | 2.4727 | 34.8 | (1,1,-2,-2) |
| 36.33 | 2.4727 | 34.8 | (1,1,-2,2) |
| 38.35 | 2.3468 | 3.6 | (2,-2,0,2) |
| 38.36 | 2.3468 | 3.6 | (2,0,-2,-2) |
| 38.36 | 2.3468 | 3.6 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.40284
eV/atom
Energy/atom
-45.83884
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-45.8388
eV/atom
Volume/atom
21.52
ų
c/a Ratio
0.7027
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.556
Element Family
5d-TM
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
3.2331
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.868%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5429
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.969
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296064
Reference Citation
The crystal structure and related material properties of Hf5Pb3Se were obtained from the Materials Project database (MP-ID: mp-3296064, 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_Hf5Pb3Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60196422
_cell_length_b 8.60196361
_cell_length_c 6.04428105
_cell_angle_alpha 90.00001452
_cell_angle_beta 90.00000650
_cell_angle_gamma 120.00234928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5Pb3Se
_chemical_formula_sum 'Hf10 Pb6 Se2'
_cell_volume 387.31135802
_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 0.66666673 0.33333261 0.00000223 1.0
Hf Hf1 1 0.33333261 0.66666673 0.00000223 1.0
Hf Hf2 1 0.73517139 0.73517139 0.24999773 1.0
Hf Hf3 1 0.26485404 0.00001117 0.25000524 1.0
Hf Hf4 1 0.00001117 0.26485404 0.25000524 1.0
Hf Hf5 1 0.66666739 0.33333327 0.50000223 1.0
Hf Hf6 1 0.33333327 0.66666739 0.50000223 1.0
Hf Hf7 1 0.26482961 0.26482961 0.74999773 1.0
Hf Hf8 1 0.73514796 0.99998783 0.75000524 1.0
Hf Hf9 1 0.99998783 0.73514796 0.75000524 1.0
Pb Pb10 1 0.60704455 0.00000562 0.25000240 1.0
Pb Pb11 1 0.00000562 0.60704455 0.25000240 1.0
Pb Pb12 1 0.39298651 0.39298651 0.24999995 1.0
Pb Pb13 1 0.39295645 0.99999338 0.75000240 1.0
Pb Pb14 1 0.99999338 0.39295645 0.75000240 1.0
Pb Pb15 1 0.60701449 0.60701449 0.74999995 1.0
Se Se16 1 0.00000922 0.00000922 0.00000660 1.0
Se Se17 1 0.99999078 0.99999078 0.50000660 1.0
