Dy10Sn6SCl

High-Entropy Materials HEA

MP-ID: mp-3294018 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Dy10Sn6SCl

MP-ID

mp-3294018

Elements

Sites

Density

8.5840

g/cm³

Volume

465.19

Å³

Cell a

9.0196

Cell b

9.0196

Cell c

6.6029

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
11.33	7.8112	1.7	(1,0,-1,0)
22.77	3.9056	2.1	(2,0,-2,0)
22.77	3.9056	1.1	(2,-2,0,0)
23.89	3.7241	1.7	(2,-1,-1,1)
27.01	3.3014	14.8	(0,0,0,2)
29.37	3.0410	13.4	(1,0,-1,2)
30.27	2.9524	24.8	(3,-1,-2,0)
33.24	2.6952	97.0	(3,-1,-2,1)
33.64	2.6639	100.0	(2,-1,-1,2)
34.45	2.6037	38.2	(3,0,-3,0)
34.45	2.6037	19.1	(3,-3,0,0)
35.61	2.5213	3.9	(2,0,-2,2)
42.36	2.1339	3.0	(4,-2,-2,1)
43.99	2.0585	13.1	(4,-1,-3,1)
46.50	1.9528	1.9	(4,0,-4,0)
48.92	1.8620	23.9	(4,-2,-2,2)
50.38	1.8113	2.6	(4,-1,-3,2)
51.81	1.7646	27.6	(3,-1,-2,3)
52.94	1.7295	2.3	(3,2,-5,1)
52.94	1.7295	11.5	(5,-2,-3,1)
53.78	1.7045	1.6	(4,1,-5,0)
53.78	1.7045	8.0	(5,-1,-4,0)
54.60	1.6808	14.1	(4,0,-4,2)
55.68	1.6507	12.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-1.20338

eV/atom

Energy/atom

-28.00791

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0079

eV/atom

Volume/atom

25.84

Å³

c/a Ratio

0.7321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2162

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002610

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

0.000

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

2.8030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.510%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5563

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.407

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294018

Reference Citation

The crystal structure and related material properties of Dy10Sn6SCl were obtained from the Materials Project database (MP-ID: mp-3294018, 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_Dy10Sn6SCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01956686
_cell_length_b   9.01956637
_cell_length_c   6.60287414
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999456
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy10Sn6SCl
_chemical_formula_sum   'Dy10 Sn6 S1 Cl1'
_cell_volume   465.19497583
_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  0.66666700  0.33333300  0.00000000  1.0
  Dy  Dy1  1  0.33333300  0.66666700  0.00000000  1.0
  Dy  Dy2  1  0.33333300  0.66666700  0.50000000  1.0
  Dy  Dy3  1  0.66666700  0.33333300  0.50000000  1.0
  Dy  Dy4  1  0.74745582  0.74745582  0.74035991  1.0
  Dy  Dy5  1  0.25254418  1.00000000  0.74035991  1.0
  Dy  Dy6  1  1.00000000  0.25254418  0.74035991  1.0
  Dy  Dy7  1  0.25254418  0.25254418  0.25964009  1.0
  Dy  Dy8  1  0.74745582  0.00000000  0.25964009  1.0
  Dy  Dy9  1  0.00000000  0.74745582  0.25964009  1.0
  Sn  Sn10  1  0.39374600  0.39374600  0.75037647  1.0
  Sn  Sn11  1  0.60625400  0.00000000  0.75037647  1.0
  Sn  Sn12  1  0.00000000  0.60625400  0.75037647  1.0
  Sn  Sn13  1  0.60625400  0.60625400  0.24962353  1.0
  Sn  Sn14  1  0.39374600  0.00000000  0.24962353  1.0
  Sn  Sn15  1  0.00000000  0.39374600  0.24962353  1.0
  S  S16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0

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