DyPu(AlC)6

High-Entropy Materials HEA

MP-ID: mp-3295850 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

DyPu(AlC)6

MP-ID

mp-3295850

Elements

Sites

Density

6.0903

g/cm³

Volume

174.62

Å³

Cell a

3.4136

Cell b

3.4136

Cell c

17.3038

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
5.11	17.3038	19.0	(0,0,0,1)
10.22	8.6519	100.0	(0,0,0,2)
15.36	5.7679	2.3	(0,0,0,3)
20.53	4.3260	24.1	(0,0,0,4)
30.23	2.9563	13.4	(1,0,-1,0)
30.23	2.9563	6.7	(0,1,-1,0)
30.68	2.9141	3.0	(1,0,-1,1)
31.01	2.8840	8.1	(0,0,0,6)
31.99	2.7975	83.6	(1,0,-1,2)
34.08	2.6308	2.8	(1,0,-1,3)
36.82	2.4408	55.9	(1,0,-1,4)
40.12	2.2478	4.8	(1,0,-1,5)
41.76	2.1630	11.6	(0,0,0,8)
43.86	2.0644	35.3	(1,0,-1,6)
52.42	1.7456	11.3	(1,0,-1,8)
52.91	1.7304	1.7	(0,0,0,10)
53.70	1.7068	19.4	(2,-1,-1,0)
54.82	1.6745	10.7	(2,-1,-1,2)
57.15	1.6118	1.3	(1,0,-1,9)
58.10	1.5877	9.7	(2,-1,-1,4)
62.16	1.4934	13.5	(1,0,-1,10)
62.87	1.4781	1.9	(2,0,-2,0)
63.32	1.4688	7.4	(2,-1,-1,6)
63.89	1.4570	11.7	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.41120

eV/atom

Energy/atom

-16.01221

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0122

eV/atom

Volume/atom

12.47

Å³

c/a Ratio

5.0691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028060

μB/Å³

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

0.8676

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.931%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5233

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.510

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295850

Reference Citation

The crystal structure and related material properties of DyPu(AlC)6 were obtained from the Materials Project database (MP-ID: mp-3295850, 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_DyPu(AlC)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41360315
_cell_length_b   3.41360299
_cell_length_c   17.30378603
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPu(AlC)6
_chemical_formula_sum   'Dy1 Pu1 Al6 C6'
_cell_volume   174.62153521
_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
  Pu  Pu1  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al2  1  0.33333300  0.66666700  0.36416620  1.0
  Al  Al3  1  0.66666700  0.33333300  0.63583380  1.0
  Al  Al4  1  0.66666700  0.33333300  0.86688768  1.0
  Al  Al5  1  0.33333300  0.66666700  0.13311232  1.0
  Al  Al6  1  0.33333300  0.66666700  0.75431844  1.0
  Al  Al7  1  0.66666700  0.33333300  0.24568156  1.0
  C  C8  1  0.33333300  0.66666700  0.90582336  1.0
  C  C9  1  0.66666700  0.33333300  0.09417664  1.0
  C  C10  1  0.66666700  0.33333300  0.40533921  1.0
  C  C11  1  0.33333300  0.66666700  0.59466079  1.0
  C  C12  1  0.33333300  0.66666700  0.24882448  1.0
  C  C13  1  0.66666700  0.33333300  0.75117552  1.0

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