NaY2In

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-635327 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaY2In

MP-ID

mp-635327

Elements

Sites

Density

3.2990

g/cm³

Volume

158.86

Å³

Cell a

6.0792

Cell b

6.0792

Cell c

6.0792

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 16)

2θ	d (Å)	I	hkl
17.87	4.9637	18.0	(1,1,1)
20.66	4.2987	2.1	(1,1,0)
29.38	3.0396	100.0	(2,1,1)
34.60	2.5922	10.5	(2,1,0)
42.04	2.1493	18.4	(2,2,0)
46.02	1.9724	4.7	(3,2,2)
52.12	1.7549	38.6	(3,3,2)
55.54	1.6546	3.5	(3,3,3)
60.96	1.5198	11.8	(4,2,2)
64.08	1.4532	3.4	(4,3,2)
69.10	1.3594	15.9	(4,3,1)
72.03	1.3111	1.2	(4,4,3)
76.82	1.2409	3.9	(4,4,4)
79.64	1.2039	1.9	(5,3,3)
84.29	1.1489	18.4	(5,4,3)
87.07	1.1193	2.4	(5,4,4)

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Energy Properties

Formation Energy/atom

0.12728

eV/atom

Energy/atom

-16.56522

eV/atom

Energy above Hull

0.4982

eV/atom

Uncorrected Energy

-4.0437

eV/atom

Volume/atom

39.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0892

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

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

0.4868

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3080

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.526

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Y-rich Multi-Component

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (5)

aaadchuy aaadonvz aaadwbdc aaaespgh aaafbkvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-635327

Reference Citation

The crystal structure and related material properties of NaY2In were obtained from the Materials Project database (MP-ID: mp-635327, 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_NaY2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07921054
_cell_length_b   6.07921054
_cell_length_c   6.07921054
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2In
_chemical_formula_sum   'Na1 Y2 In1'
_cell_volume   158.86438889
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Y  Y1  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y2  1  0.75000000  0.75000000  0.75000000  1.0
  In  In3  1  0.00000000  0.00000000  0.00000000  1.0

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