DyPa(AlC)6
High-Entropy Materials HEAMP-ID: mp-3295852 · Space group: P-3m1 (#164)
Basic Information
Formula
DyPa(AlC)6
MP-ID
mp-3295852
Elements
4
Sites
14
Density
5.9842
g/cm³
Volume
174.12
ų
Cell a
3.4016
Å
Cell b
3.4016
Å
Cell c
17.3761
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 5.09 | 17.3761 | 15.9 | (0,0,0,1) |
| 10.18 | 8.6880 | 100.0 | (0,0,0,2) |
| 15.30 | 5.7920 | 1.8 | (0,0,0,3) |
| 20.44 | 4.3440 | 24.2 | (0,0,0,4) |
| 30.34 | 2.9459 | 19.7 | (1,0,-1,0) |
| 30.78 | 2.9044 | 2.5 | (1,0,-1,1) |
| 30.88 | 2.8960 | 8.2 | (0,0,0,6) |
| 32.08 | 2.7899 | 84.1 | (1,0,-1,2) |
| 34.15 | 2.6258 | 2.5 | (1,0,-1,3) |
| 36.87 | 2.4381 | 56.3 | (1,0,-1,4) |
| 40.13 | 2.2472 | 4.6 | (1,0,-1,5) |
| 41.58 | 2.1720 | 12.0 | (0,0,0,8) |
| 43.84 | 2.0652 | 35.6 | (1,0,-1,6) |
| 52.33 | 1.7482 | 11.2 | (1,0,-1,8) |
| 52.68 | 1.7376 | 1.7 | (0,0,0,10) |
| 53.91 | 1.7008 | 19.6 | (2,-1,-1,0) |
| 55.02 | 1.6691 | 10.5 | (2,-1,-1,2) |
| 57.03 | 1.6148 | 1.1 | (1,0,-1,9) |
| 58.26 | 1.5837 | 3.2 | (2,-1,-1,4) |
| 58.26 | 1.5837 | 6.4 | (1,1,-2,4) |
| 62.01 | 1.4967 | 13.8 | (1,0,-1,10) |
| 63.12 | 1.4729 | 2.8 | (2,0,-2,0) |
| 63.43 | 1.4666 | 2.5 | (2,-1,-1,6) |
| 63.43 | 1.4666 | 4.9 | (1,1,-2,6) |
Energy Properties
Formation Energy/atom
-0.42997
eV/atom
Energy/atom
-15.35239
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.3524
eV/atom
Volume/atom
12.44
ų
c/a Ratio
5.1082
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
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
Al · 0.429
Element Family
PostTransition-Noble
Solute Fraction
0.571
Interstitial Fraction
0.429
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1725
J/mol·K
Ω Parameter
0.8934
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.287%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5056
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.510
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7958
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295852
Reference Citation
The crystal structure and related material properties of DyPa(AlC)6 were obtained from the Materials Project database (MP-ID: mp-3295852, 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_DyPa(AlC)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40160072
_cell_length_b 3.40160063
_cell_length_c 17.37608733
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000086
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyPa(AlC)6
_chemical_formula_sum 'Dy1 Pa1 Al6 C6'
_cell_volume 174.12024791
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.33333300 0.66666700 0.36371052 1.0
Al Al3 1 0.66666700 0.33333300 0.63628948 1.0
Al Al4 1 0.66666700 0.33333300 0.86676766 1.0
Al Al5 1 0.33333300 0.66666700 0.13323234 1.0
Al Al6 1 0.33333300 0.66666700 0.75310918 1.0
Al Al7 1 0.66666700 0.33333300 0.24689082 1.0
C C8 1 0.33333300 0.66666700 0.90659194 1.0
C C9 1 0.66666700 0.33333300 0.09340806 1.0
C C10 1 0.66666700 0.33333300 0.40257832 1.0
C C11 1 0.33333300 0.66666700 0.59742168 1.0
C C12 1 0.33333300 0.66666700 0.24867571 1.0
C C13 1 0.66666700 0.33333300 0.75132429 1.0
