Basic Information
Formula
Hf3Al3C5
MP-ID
mp-642493
Elements
3
Sites
22
Density
8.6434
g/cm³
Volume
259.92
ų
Cell a
3.3133
Å
Cell b
3.3133
Å
Cell c
27.3397
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.47 | 13.6699 | 100.0 | (0,0,0,2) |
| 12.95 | 6.8349 | 1.6 | (0,0,0,4) |
| 19.48 | 4.5566 | 2.4 | (0,0,0,6) |
| 26.07 | 3.4175 | 2.3 | (0,0,0,8) |
| 31.35 | 2.8537 | 3.9 | (1,0,-1,1) |
| 31.87 | 2.8082 | 2.3 | (1,0,-1,2) |
| 32.72 | 2.7369 | 24.9 | (1,0,-1,3) |
| 32.76 | 2.7340 | 8.4 | (0,0,0,10) |
| 33.88 | 2.6457 | 8.1 | (1,-1,0,4) |
| 33.88 | 2.6457 | 16.2 | (1,0,-1,4) |
| 37.02 | 2.4281 | 6.3 | (1,-1,0,6) |
| 37.02 | 2.4281 | 12.7 | (1,0,-1,6) |
| 38.95 | 2.3124 | 16.5 | (1,0,-1,7) |
| 39.56 | 2.2783 | 6.3 | (0,0,0,12) |
| 41.07 | 2.1975 | 2.6 | (1,-1,0,8) |
| 41.07 | 2.1975 | 5.2 | (1,0,-1,8) |
| 43.38 | 2.0859 | 7.1 | (1,0,-1,9) |
| 54.06 | 1.6962 | 4.6 | (1,0,-1,13) |
| 55.47 | 1.6566 | 8.7 | (2,-1,-1,0) |
| 55.47 | 1.6566 | 4.4 | (1,1,-2,0) |
| 55.91 | 1.6446 | 3.8 | (2,-1,-1,2) |
| 57.05 | 1.6144 | 4.2 | (1,0,-1,14) |
| 60.14 | 1.5385 | 2.2 | (1,0,-1,15) |
| 62.28 | 1.4907 | 1.0 | (2,-1,-1,8) |
Energy Properties
Formation Energy/atom
-0.74352
eV/atom
Energy/atom
-19.41504
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4150
eV/atom
Volume/atom
11.81
ų
c/a Ratio
8.2516
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
C · 0.455
Element Family
Metalloid-Nonmetal
Solute Fraction
0.545
Interstitial Fraction
0.455
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0671
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8718
J/mol·K
Ω Parameter
0.2919
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.796%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5571
smaller = more stable mixing
VEC
3.727
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-81.322
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9713
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642493
Reference Citation
The crystal structure and related material properties of Hf3Al3C5 were obtained from the Materials Project database (MP-ID: mp-642493, 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_Hf3Al3C5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31327790
_cell_length_b 3.31327784
_cell_length_c 27.33974302
_cell_angle_alpha 90.00000079
_cell_angle_beta 90.00000001
_cell_angle_gamma 120.00000465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Al3C5
_chemical_formula_sum 'Hf6 Al6 C10'
_cell_volume 259.92063525
_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 0.33333368 0.66666671 0.59439046 1.0
Hf Hf1 1 0.33333324 0.66666665 0.90559419 1.0
Hf Hf2 1 0.66666679 0.33333363 0.09437197 1.0
Hf Hf3 1 0.66666666 0.33333329 0.40562210 1.0
Hf Hf4 1 -0.00000002 0.00000005 -0.00002778 1.0
Hf Hf5 1 0.00000003 -0.00000008 0.50000939 1.0
Al Al6 1 0.66666663 0.33333312 0.82351010 1.0
Al Al7 1 0.33333311 0.66666677 0.32352268 1.0
Al Al8 1 0.00000016 -0.00000032 0.75001312 1.0
Al Al9 1 0.33333321 0.66666691 0.17649973 1.0
Al Al10 1 0.66666680 0.33333316 0.67648979 1.0
Al Al11 1 -0.00000030 0.00000019 0.25001558 1.0
C C12 1 0.33333337 0.66666692 0.04966887 1.0
C C13 1 -0.00000005 -0.00000024 0.84912973 1.0
C C14 1 -0.00000012 0.00000010 0.34914446 1.0
C C15 1 0.66666668 0.33333333 0.95029786 1.0
C C16 1 0.66666695 0.33333323 0.54967738 1.0
C C17 1 0.33333335 0.66666665 0.45032130 1.0
C C18 1 0.00000012 -0.00000013 0.65086422 1.0
C C19 1 -0.00000019 0.00000011 0.15086975 1.0
C C20 1 0.66666686 0.33333303 0.75000995 1.0
C C21 1 0.33333305 0.66666690 0.25000714 1.0
