Dy10PPb6S

High-Entropy Materials HEA

MP-ID: mp-3292209 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Dy10PPb6S

MP-ID

mp-3292209

Elements

Sites

Density

10.0761

g/cm³

Volume

483.07

Å³

Cell a

9.0607

Cell b

9.0607

Cell c

6.7944

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

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
11.28	7.8468	3.5	(1,0,-1,0)
23.60	3.7693	5.8	(2,-1,-1,1)
26.23	3.3972	22.1	(0,0,0,2)
28.63	3.1176	6.6	(1,0,-1,2)
30.13	2.9658	20.4	(3,-1,-2,0)
32.95	2.7181	100.0	(3,-1,-2,1)
32.96	2.7179	78.6	(2,-1,-1,2)
34.28	2.6156	38.1	(3,0,-3,0)
34.94	2.5682	10.4	(2,0,-2,2)
40.37	2.2342	1.2	(3,-1,-2,2)
41.49	2.1763	5.1	(4,-1,-3,0)
42.05	2.1489	6.1	(4,-2,-2,1)
42.05	2.1489	3.0	(2,-4,2,1)
43.67	2.0726	19.2	(4,-1,-3,1)
44.74	2.0258	1.2	(2,-1,-1,3)
46.28	1.9617	1.1	(4,0,-4,0)
48.29	1.8847	14.8	(4,-2,-2,2)
50.72	1.8000	15.1	(3,-1,-2,3)
50.72	1.8000	15.1	(3,-2,-1,3)
52.59	1.7401	6.2	(5,-2,-3,1)
53.52	1.7123	6.6	(5,-1,-4,0)
53.98	1.6988	7.3	(4,0,-4,2)
53.98	1.6986	11.9	(0,0,0,4)
57.55	1.6016	3.7	(4,-2,-2,3)

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Energy Properties

Formation Energy/atom

-1.08595

eV/atom

Energy/atom

-38.56178

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.5618

eV/atom

Volume/atom

26.84

Å³

c/a Ratio

0.7499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

1.7629

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5624

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.608

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292209

Reference Citation

The crystal structure and related material properties of Dy10PPb6S were obtained from the Materials Project database (MP-ID: mp-3292209, 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_Dy10PPb6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06071884
_cell_length_b   9.06071848
_cell_length_c   6.79443392
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy10PPb6S
_chemical_formula_sum   'Dy10 P1 Pb6 S1'
_cell_volume   483.06904793
_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  0.23950963  0.00000000  0.25222491  1.0
  Dy  Dy1  1  0.76049037  1.00000000  0.74777509  1.0
  Dy  Dy2  1  0.00000000  0.23950963  0.25222491  1.0
  Dy  Dy3  1  1.00000000  0.76049037  0.74777509  1.0
  Dy  Dy4  1  0.76049037  0.76049037  0.25222491  1.0
  Dy  Dy5  1  0.23950963  0.23950963  0.74777509  1.0
  Dy  Dy6  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy7  1  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy8  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy9  1  0.33333300  0.66666700  0.50000000  1.0
  P  P10  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb11  1  0.60098047  1.00000000  0.25018962  1.0
  Pb  Pb12  1  0.39901953  0.00000000  0.74981038  1.0
  Pb  Pb13  1  0.00000000  0.60098047  0.25018962  1.0
  Pb  Pb14  1  0.00000000  0.39901953  0.74981038  1.0
  Pb  Pb15  1  0.39901953  0.39901953  0.25018962  1.0
  Pb  Pb16  1  0.60098047  0.60098047  0.74981038  1.0
  S  S17  1  0.00000000  0.00000000  0.00000000  1.0

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