Dy6AlZnOs

High-Entropy Materials HEA

MP-ID: mp-3292489 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Dy6AlZnOs

MP-ID

mp-3292489

Elements

Sites

Density

8.9672

g/cm³

Volume

465.77

Å³

Cell a

8.4787

Cell b

8.4791

Cell c

8.4787

α Angle

113.57

β Angle

111.03

γ Angle

103.96

Space Group

Immm

Point Group

mmm

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
12.52	7.0685	11.4	(1,0,0)
12.75	6.9416	37.1	(0,1,0)
12.75	6.9411	37.1	(1,0,-1)
13.26	6.6759	28.1	(0,0,1)
13.26	6.6759	28.1	(1,-1,0)
16.98	5.2226	4.1	(1,1,-1)
18.48	4.8004	11.2	(1,-1,1)
19.11	4.6446	2.5	(1,-1,-1)
21.60	4.1135	7.3	(1,1,0)
21.60	4.1135	7.3	(0,2,-1)
21.60	4.1133	14.6	(1,1,-2)
22.52	3.9483	2.1	(1,0,1)
22.52	3.9483	2.1	(1,-2,1)
22.52	3.9482	4.3	(2,-1,0)
25.20	3.5343	10.1	(2,0,0)
25.20	3.5343	10.1	(0,2,-2)
25.67	3.4708	22.2	(0,2,0)
25.67	3.4705	22.1	(2,0,-2)
26.71	3.3380	31.2	(0,0,2)
27.25	3.2732	34.5	(2,1,-1)
29.19	3.0599	23.0	(2,-1,1)
29.52	3.0258	16.2	(1,-1,2)
30.10	2.9688	3.5	(1,-2,-1)
30.10	2.9686	3.6	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.35069

eV/atom

Energy/atom

-29.29722

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2972

eV/atom

Volume/atom

25.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

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 · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

48.5464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3227

smaller = more stable mixing

VEC

9.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292489

Reference Citation

The crystal structure and related material properties of Dy6AlZnOs were obtained from the Materials Project database (MP-ID: mp-3292489, 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_Dy6AlZnOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47869206
_cell_length_b   8.47912019
_cell_length_c   8.47869275
_cell_angle_alpha   113.57003089
_cell_angle_beta   111.03218371
_cell_angle_gamma   103.95770054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy6AlZnOs
_chemical_formula_sum   'Dy12 Al2 Zn2 Os2'
_cell_volume   465.77258750
_cell_formula_units_Z   2
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  0.04371556  0.73683110  0.30698119  1.0
  Dy  Dy1  1  0.95628444  0.26316890  0.69301881  1.0
  Dy  Dy2  1  0.57014909  0.26316890  0.30688446  1.0
  Dy  Dy3  1  0.42985091  0.73683110  0.69311554  1.0
  Dy  Dy4  1  0.66229402  0.85102933  0.18873631  1.0
  Dy  Dy5  1  0.33760535  0.52635986  0.18875350  1.0
  Dy  Dy6  1  0.33770698  0.14897067  0.81126369  1.0
  Dy  Dy7  1  0.66239565  0.47364014  0.81124650  1.0
  Dy  Dy8  1  0.18557626  0.22596977  0.41143274  1.0
  Dy  Dy9  1  0.81453703  0.22596977  0.04039351  1.0
  Dy  Dy10  1  0.18546297  0.77403023  0.95960649  1.0
  Dy  Dy11  1  0.81442374  0.77403023  0.58856726  1.0
  Al  Al12  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al13  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn14  1  0.88039391  0.88043881  0.00004391  1.0
  Zn  Zn15  1  0.11960609  0.11956119  0.99995609  1.0
  Os  Os16  1  0.67170360  0.50000000  0.17170360  1.0
  Os  Os17  1  0.32829640  0.50000000  0.82829640  1.0

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