Dy3InN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31056 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Dy3InN

MP-ID

mp-31056

Elements

Sites

Density

9.3002

g/cm³

Volume

110.04

Å³

Cell a

4.7921

Cell b

4.7921

Cell c

4.7921

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
18.52	4.7921	2.9	(1,0,0)
32.36	2.7667	100.0	(1,1,1)
37.54	2.3960	55.0	(2,0,0)
42.17	2.1431	1.4	(2,1,0)
54.13	1.6943	37.9	(2,2,0)
64.49	1.4449	41.6	(3,1,1)
67.74	1.3834	12.8	(2,2,2)
80.11	1.1980	6.0	(4,0,0)
89.05	1.0994	18.1	(3,3,1)

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Energy Properties

Formation Energy/atom

-1.20326

eV/atom

Energy/atom

-26.73381

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.7338

eV/atom

Volume/atom

22.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.600

Element Family

Lanthanide

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.2783

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.634%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7061

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.839

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Dy · 0.600

Related Tasks

Related computation task IDs (5)

aaadmjbw aaadsngu aaaehbps aaaeuksg aaafxgmw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31056

Reference Citation

The crystal structure and related material properties of Dy3InN were obtained from the Materials Project database (MP-ID: mp-31056, 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_Dy3InN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79206634
_cell_length_b   4.79206634
_cell_length_c   4.79206634
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3InN
_chemical_formula_sum   'Dy3 In1 N1'
_cell_volume   110.04453130
_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  0.50000000  0.50000000  0.00000000  1.0
  Dy  Dy1  1  0.00000000  0.50000000  0.50000000  1.0
  Dy  Dy2  1  0.50000000  0.00000000  0.50000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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