Dy6Zn23S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292681 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Dy6Zn23S

MP-ID

mp-3292681

Elements

Sites

Density

8.3265

g/cm³

Volume

500.86

Å³

Cell a

8.9141

Cell b

8.9141

Cell c

8.9141

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
19.92	4.4570	2.1	(2,1,1)
24.46	3.6392	12.4	(2,0,0)
28.32	3.1516	12.3	(2,2,0)
30.92	2.8921	5.3	(3,1,1)
30.92	2.8921	5.3	(2,-1,0)
31.74	2.8189	10.3	(2,1,-1)
34.87	2.5733	19.6	(3,1,0)
37.06	2.4261	51.0	(3,2,0)
37.06	2.4261	6.0	(0,3,0)
40.48	2.2285	100.0	(4,2,2)
42.42	2.1309	5.2	(4,2,1)
42.42	2.1309	1.0	(2,-2,1)
43.05	2.1011	13.7	(3,0,-1)
45.51	1.9933	5.9	(3,2,-1)
47.28	1.9225	4.4	(4,1,0)
47.28	1.9225	1.5	(1,4,0)
50.13	1.8196	2.1	(4,0,0)
51.79	1.7653	11.2	(5,2,2)
56.03	1.6412	5.5	(4,0,-1)
56.03	1.6412	2.5	(3,-2,2)
58.58	1.5758	2.4	(4,4,0)
58.58	1.5758	4.8	(4,0,4)
60.07	1.5401	9.3	(5,2,0)
60.07	1.5401	1.9	(2,-3,2)

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Energy Properties

Formation Energy/atom

-0.49885

eV/atom

Energy/atom

-13.99447

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9945

eV/atom

Volume/atom

16.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

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

Zn · 0.767

Element Family

3d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3124

J/mol·K

Ω Parameter

0.9347

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2506

smaller = more stable mixing

VEC

11.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5816

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.775

Family

Zn-based Alloy

Matrix Element

Zn · 0.767

Related Tasks

Related computation task IDs (1)

aaahfivp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292681

Reference Citation

The crystal structure and related material properties of Dy6Zn23S were obtained from the Materials Project database (MP-ID: mp-3292681, 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_Dy6Zn23S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91408158
_cell_length_b   8.91408063
_cell_length_c   8.91408163
_cell_angle_alpha   59.99999631
_cell_angle_beta   59.99999984
_cell_angle_gamma   59.99999432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6Zn23S
_chemical_formula_sum   'Dy6 Zn23 S1'
_cell_volume   500.85814421
_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  0.71392723  0.28607277  0.28607277  1.0
  Dy  Dy1  1  0.71392723  0.28607277  0.71392723  1.0
  Dy  Dy2  1  0.71392723  0.71392723  0.28607277  1.0
  Dy  Dy3  1  0.28607277  0.71392723  0.71392723  1.0
  Dy  Dy4  1  0.28607277  0.71392723  0.28607277  1.0
  Dy  Dy5  1  0.28607277  0.28607277  0.71392723  1.0
  Zn  Zn6  1  0.62607967  0.12464078  0.12464078  1.0
  Zn  Zn7  1  0.12464078  0.62607967  0.12464078  1.0
  Zn  Zn8  1  0.12464078  0.12464078  0.62607967  1.0
  Zn  Zn9  1  0.12464078  0.12464078  0.12464078  1.0
  Zn  Zn10  1  0.37392033  0.87535922  0.87535922  1.0
  Zn  Zn11  1  0.87535922  0.37392033  0.87535922  1.0
  Zn  Zn12  1  0.87535922  0.87535922  0.37392033  1.0
  Zn  Zn13  1  0.87535922  0.87535922  0.87535922  1.0
  Zn  Zn14  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn15  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn16  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn17  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn18  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn19  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn20  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn21  1  0.01651823  0.32782759  0.32782759  1.0
  Zn  Zn22  1  0.32782759  0.01651823  0.32782759  1.0
  Zn  Zn23  1  0.32782759  0.32782759  0.01651823  1.0
  Zn  Zn24  1  0.32782759  0.32782759  0.32782759  1.0
  Zn  Zn25  1  0.98348177  0.67217241  0.67217241  1.0
  Zn  Zn26  1  0.67217241  0.98348177  0.67217241  1.0
  Zn  Zn27  1  0.67217241  0.67217241  0.98348177  1.0
  Zn  Zn28  1  0.67217241  0.67217241  0.67217241  1.0
  S  S29  1  0.50000000  0.50000000  0.50000000  1.0

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