Nd16Y(ErIr4)3

High-Entropy Materials HEA

MP-ID: mp-3296270 · Space group: P-4 (#81)

Materials Project API

Basic Information

Formula

Nd16Y(ErIr4)3

MP-ID

mp-3296270

Elements

Sites

Density

10.7091

g/cm³

Volume

807.11

Å³

Cell a

11.1560

Cell b

11.1560

Cell c

6.4850

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4

Point Group

-4

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
7.93	11.1560	1.5	(1,0,0)
11.22	7.8885	1.5	(1,1,0)
15.89	5.5780	9.3	(2,0,0)
22.48	3.9543	46.3	(2,1,1)
22.54	3.9443	7.1	(2,2,0)
25.24	3.5279	3.8	(3,1,0)
27.51	3.2425	2.8	(0,0,2)
28.67	3.1137	7.1	(1,0,2)
28.81	3.0990	73.7	(3,1,1)
31.92	2.8033	20.3	(2,0,2)
32.05	2.7926	74.9	(3,2,1)
32.94	2.7188	83.9	(2,1,2)
34.10	2.6295	9.4	(3,3,0)
35.85	2.5048	2.2	(2,2,2)
35.96	2.4971	77.2	(4,1,1)
36.00	2.4946	100.0	(4,2,0)
36.78	2.4439	36.7	(3,0,2)
37.68	2.3873	57.9	(3,1,2)
38.67	2.3283	23.3	(4,2,1)
40.29	2.2385	23.3	(3,2,2)
41.26	2.1879	8.0	(5,1,0)
42.77	2.1144	32.4	(4,0,2)
42.86	2.1098	4.1	(4,3,1)
43.57	2.0775	2.7	(4,1,2)

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Energy Properties

Formation Energy/atom

-0.77123

eV/atom

Energy/atom

-38.93030

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.9303

eV/atom

Volume/atom

25.22

Å³

c/a Ratio

0.5813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0471

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

1.0446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6849

J/mol·K

Ω Parameter

0.4713

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.927%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5049

smaller = more stable mixing

VEC

6.094

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.025

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfodq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296270

Reference Citation

The crystal structure and related material properties of Nd16Y(ErIr4)3 were obtained from the Materials Project database (MP-ID: mp-3296270, 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_Nd16Y(ErIr4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.15602881
_cell_length_b   11.15602881
_cell_length_c   6.48504270
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd16Y(ErIr4)3
_chemical_formula_sum   'Nd16 Y1 Er3 Ir12'
_cell_volume   807.10882247
_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
  Nd  Nd0  1  0.28973655  0.08782953  0.38462104  1.0
  Nd  Nd1  1  0.28928066  0.91279208  0.88443475  1.0
  Nd  Nd2  1  0.71071934  0.08720792  0.88443475  1.0
  Nd  Nd3  1  0.71026345  0.91217047  0.38462104  1.0
  Nd  Nd4  1  0.58703834  0.78895931  0.88469216  1.0
  Nd  Nd5  1  0.58775027  0.21118049  0.38439342  1.0
  Nd  Nd6  1  0.41224973  0.78881951  0.38439342  1.0
  Nd  Nd7  1  0.41296166  0.21104069  0.88469216  1.0
  Nd  Nd8  1  0.21118049  0.41224973  0.61560658  1.0
  Nd  Nd9  1  0.21104069  0.58703834  0.11530784  1.0
  Nd  Nd10  1  0.78895931  0.41296166  0.11530784  1.0
  Nd  Nd11  1  0.78881951  0.58775027  0.61560658  1.0
  Nd  Nd12  1  0.91279208  0.71071934  0.11556525  1.0
  Nd  Nd13  1  0.91217047  0.28973655  0.61537896  1.0
  Nd  Nd14  1  0.08782953  0.71026345  0.61537896  1.0
  Nd  Nd15  1  0.08720792  0.28928066  0.11556525  1.0
  Y  Y16  1  0.00000000  0.00000000  0.50000000  1.0
  Er  Er17  1  0.00000000  0.00000000  0.00000000  1.0
  Er  Er18  1  0.50000000  0.50000000  0.00000000  1.0
  Er  Er19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.85140828  0.14941018  0.24758361  1.0
  Ir  Ir21  1  0.85058982  0.85140828  0.75241639  1.0
  Ir  Ir22  1  0.14941018  0.14859172  0.75241639  1.0
  Ir  Ir23  1  0.14859172  0.85058982  0.24758361  1.0
  Ir  Ir24  1  0.64792109  0.35258343  0.74978300  1.0
  Ir  Ir25  1  0.64741657  0.64792109  0.25021700  1.0
  Ir  Ir26  1  0.35258343  0.35207891  0.25021700  1.0
  Ir  Ir27  1  0.35207891  0.64741657  0.74978300  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12207584  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62132941  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.87792416  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.37867059  1.0

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