DyIn2Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079916 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

DyIn2Ni

MP-ID

mp-1079916

Elements

Sites

Density

9.1383

g/cm³

Volume

163.84

Å³

Cell a

5.6262

Cell b

5.6262

Cell c

7.2865

α Angle

90.00

β Angle

90.00

γ Angle

134.74

Space Group

Cmcm

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
25.42	3.5041	9.0	(1,0,1)
29.96	2.9825	7.0	(1,-1,2)
33.13	2.7040	29.8	(2,-1,0)
33.28	2.6924	100.0	(1,0,2)
34.54	2.5965	11.1	(2,-2,0)
35.41	2.5351	58.9	(2,-1,1)
36.75	2.4459	29.6	(2,-2,1)
41.02	2.2001	27.1	(1,-1,3)
41.59	2.1713	20.5	(2,-1,2)
41.72	2.1650	36.3	(1,1,0)
42.77	2.1145	10.4	(2,-2,2)
43.61	2.0756	12.4	(1,0,3)
50.07	1.8216	9.1	(0,0,4)
50.51	1.8069	6.2	(2,-1,3)
51.52	1.7738	2.9	(2,-2,3)
52.21	1.7521	3.1	(2,0,2)
55.14	1.6657	1.3	(3,-2,2)
55.24	1.6628	5.6	(3,-1,0)
55.43	1.6576	4.0	(1,0,4)
56.79	1.6211	16.5	(3,-1,1)
59.09	1.5635	8.8	(3,-3,2)
59.94	1.5432	17.5	(2,0,3)
61.28	1.5127	6.8	(3,-1,2)
61.37	1.5108	1.1	(2,-1,4)

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Energy Properties

Formation Energy/atom

-0.42273

eV/atom

Energy/atom

-4.40195

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8087

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.2951

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

In · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.8384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2666

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

In-rich Multi-Component

Matrix Element

In · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrgi aaaemtkn aaaeuivd aaaezwhs aaafixoe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079916

Reference Citation

The crystal structure and related material properties of DyIn2Ni were obtained from the Materials Project database (MP-ID: mp-1079916, 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_DyIn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62623728
_cell_length_b   5.62623728
_cell_length_c   7.28644624
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.73625554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyIn2Ni
_chemical_formula_sum   'Dy2 In4 Ni2'
_cell_volume   163.84259907
_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  0.56859700  0.43140300  0.25000000  1.0
  Dy  Dy1  1  0.43140300  0.56859700  0.75000000  1.0
  In  In2  1  0.85593253  0.14406747  0.45046261  1.0
  In  In3  1  0.14406747  0.85593253  0.54953739  1.0
  In  In4  1  0.85593253  0.14406747  0.04953739  1.0
  In  In5  1  0.14406747  0.85593253  0.95046261  1.0
  Ni  Ni6  1  0.28848135  0.71151865  0.25000000  1.0
  Ni  Ni7  1  0.71151865  0.28848135  0.75000000  1.0

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