Dy16Er4(Ir3Os)3

High-Entropy Materials HEA

MP-ID: mp-3292758 · Space group: P4 (#75)

Materials Project API

Basic Information

Formula

Dy16Er4(Ir3Os)3

MP-ID

mp-3292758

Elements

Sites

Density

12.5191

g/cm³

Volume

738.76

Å³

Cell a

10.7523

Cell b

10.7523

Cell c

6.3901

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Tetragonal

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
11.64	7.6030	2.7	(1,1,0)
16.49	5.3761	8.9	(2,0,0)
23.15	3.8422	37.7	(2,1,1)
23.40	3.8015	6.5	(2,2,0)
27.93	3.1950	4.1	(0,0,2)
29.16	3.0627	12.5	(1,0,2)
29.76	3.0017	74.7	(3,1,1)
32.60	2.7466	25.5	(2,0,2)
33.15	2.7024	74.7	(3,2,1)
33.68	2.6612	85.2	(2,1,2)
35.42	2.5343	11.4	(3,3,0)
36.74	2.4459	3.1	(2,2,2)
37.24	2.4145	96.1	(4,1,1)
37.40	2.4043	100.0	(4,2,0)
37.72	2.3850	40.3	(3,0,2)
38.67	2.3284	58.5	(3,1,2)
40.07	2.2503	27.5	(4,2,1)
41.42	2.1801	25.8	(3,2,2)
42.89	2.1087	6.2	(5,1,0)
44.02	2.0569	29.9	(4,0,2)
44.45	2.0381	4.8	(5,0,1)
44.86	2.0203	2.8	(4,1,2)
45.29	2.0025	1.1	(5,1,1)
45.69	1.9855	4.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.80097

eV/atom

Energy/atom

-40.72599

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.7260

eV/atom

Volume/atom

23.09

Å³

c/a Ratio

0.5943

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Dy · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1852

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8537

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4725

smaller = more stable mixing

VEC

9.781

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8549

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292758

Reference Citation

The crystal structure and related material properties of Dy16Er4(Ir3Os)3 were obtained from the Materials Project database (MP-ID: mp-3292758, 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_Dy16Er4(Ir3Os)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.75226589
_cell_length_b   10.75226589
_cell_length_c   6.39007667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy16Er4(Ir3Os)3
_chemical_formula_sum   'Dy16 Er4 Ir9 Os3'
_cell_volume   738.76457011
_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  0.29325594  0.08621844  0.37795938  1.0
  Dy  Dy1  1  0.29327639  0.91457172  0.87839613  1.0
  Dy  Dy2  1  0.70672361  0.08542828  0.87839613  1.0
  Dy  Dy3  1  0.70674406  0.91378156  0.37795938  1.0
  Dy  Dy4  1  0.58542828  0.79327639  0.87839613  1.0
  Dy  Dy5  1  0.58621844  0.20674406  0.37795938  1.0
  Dy  Dy6  1  0.41378156  0.79325594  0.37795938  1.0
  Dy  Dy7  1  0.41457172  0.20672361  0.87839613  1.0
  Dy  Dy8  1  0.20872740  0.41366174  0.62411423  1.0
  Dy  Dy9  1  0.20787032  0.58697316  0.11983628  1.0
  Dy  Dy10  1  0.79212968  0.41302684  0.11983628  1.0
  Dy  Dy11  1  0.79127260  0.58633826  0.62411423  1.0
  Dy  Dy12  1  0.91302684  0.70787032  0.11983628  1.0
  Dy  Dy13  1  0.91366174  0.29127260  0.62411423  1.0
  Dy  Dy14  1  0.08633826  0.70872740  0.62411423  1.0
  Dy  Dy15  1  0.08697316  0.29212968  0.11983628  1.0
  Er  Er16  1  0.00000000  0.00000000  0.49890242  1.0
  Er  Er17  1  0.00000000  0.00000000  0.99928089  1.0
  Er  Er18  1  0.50000000  0.50000000  0.99928089  1.0
  Er  Er19  1  0.50000000  0.50000000  0.49890242  1.0
  Ir  Ir20  1  0.84995309  0.15249100  0.24978401  1.0
  Ir  Ir21  1  0.84914640  0.84824442  0.74943942  1.0
  Ir  Ir22  1  0.15085360  0.15175558  0.74943942  1.0
  Ir  Ir23  1  0.15004691  0.84750900  0.24978401  1.0
  Ir  Ir24  1  0.65175558  0.34914640  0.74943942  1.0
  Ir  Ir25  1  0.65249100  0.65004691  0.24978401  1.0
  Ir  Ir26  1  0.34750900  0.34995309  0.24978401  1.0
  Ir  Ir27  1  0.34824442  0.65085360  0.74943942  1.0
  Ir  Ir28  1  0.00000000  0.50000000  0.37802383  1.0
  Os  Os29  1  0.50000000  0.00000000  0.12635396  1.0
  Os  Os30  1  0.50000000  0.00000000  0.62539618  1.0
  Os  Os31  1  0.00000000  0.50000000  0.87574362  1.0

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