DyPa5(AlPt)6

高熵材料 HEA

MP-ID: mp-3295923 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

DyPa5(AlPt)6

MP-ID

mp-3295923

Elements

Sites

Density

12.3682

g/cm³

Volume

355.79

Å³

Cell a

7.0394

Cell b

7.0387

Cell c

8.3111

α Angle

90.00

β Angle

90.00

γ Angle

120.23

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
14.51	6.1030	19.2	(1,-1,0,0)
14.56	6.0821	6.5	(1,0,-1,0)
14.57	6.0815	6.5	(0,1,-1,0)
21.38	4.1556	33.0	(0,0,0,2)
25.30	3.5197	34.5	(2,-1,-1,0)
25.31	3.5193	34.5	(1,-2,1,0)
25.40	3.5073	27.3	(1,1,-2,0)
25.94	3.4349	8.2	(1,-1,0,2)
25.97	3.4312	12.4	(1,0,-1,2)
25.97	3.4310	12.5	(0,1,-1,2)
29.27	3.0515	22.2	(2,-2,0,0)
29.37	3.0410	19.8	(2,0,-2,0)
29.37	3.0407	19.8	(0,2,-2,0)
33.36	2.6858	58.9	(2,-1,-1,2)
33.36	2.6856	58.7	(1,-2,1,2)
33.43	2.6802	64.7	(1,1,-2,2)
36.53	2.4596	85.5	(2,-2,0,2)
36.62	2.4541	100.0	(2,0,-2,2)
36.62	2.4539	100.0	(0,2,-2,2)
39.07	2.3057	9.1	(3,-2,-1,0)
39.07	2.3055	9.2	(2,-3,1,0)
39.13	2.3023	6.6	(3,-1,-2,0)
39.13	2.3020	6.6	(1,-3,2,0)
39.23	2.2965	6.2	(2,1,-3,0)

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Energy Properties

Formation Energy/atom

-1.04190

eV/atom

Energy/atom

-43.57417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.5742

eV/atom

Volume/atom

19.77

Å³

c/a Ratio

1.1807

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1971

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.8286

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3635

smaller = more stable mixing

VEC

6.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295923

Reference Citation

The crystal structure and related material properties of DyPa5(AlPt)6 were obtained from the Materials Project database (MP-ID: mp-3295923, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_DyPa5(AlPt)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03935881
_cell_length_b   7.03864890
_cell_length_c   8.31109600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.23024766
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyPa5(AlPt)6
_chemical_formula_sum   'Dy1 Pa5 Al6 Pt6'
_cell_volume   355.79433904
_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  0.41386540  0.41383861  0.25000000  1.0
  Pa  Pa1  1  0.99742589  0.57965595  0.75000000  1.0
  Pa  Pa2  1  0.99956917  0.57690619  0.25000000  1.0
  Pa  Pa3  1  0.57694765  0.99961741  0.25000000  1.0
  Pa  Pa4  1  0.57969494  0.99738581  0.75000000  1.0
  Pa  Pa5  1  0.42945495  0.42963056  0.75000000  1.0
  Al  Al6  1  0.00259915  0.23712594  0.49865446  1.0
  Al  Al7  1  0.76139830  0.76137731  0.00029684  1.0
  Al  Al8  1  0.00259915  0.23712594  0.00134554  1.0
  Al  Al9  1  0.23720249  0.00256230  0.49872922  1.0
  Al  Al10  1  0.23720249  0.00256230  0.00127078  1.0
  Al  Al11  1  0.76139830  0.76137731  0.49970316  1.0
  Pt  Pt12  1  0.33097675  0.67155980  0.49855383  1.0
  Pt  Pt13  1  0.67154426  0.33113743  0.49869358  1.0
  Pt  Pt14  1  0.67154426  0.33113743  0.00130642  1.0
  Pt  Pt15  1  0.98964341  0.98961385  0.25000000  1.0
  Pt  Pt16  1  0.00595670  0.00582405  0.75000000  1.0
  Pt  Pt17  1  0.33097675  0.67155980  0.00144617  1.0

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