Nd2AlZn16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294785 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Nd2AlZn16

MP-ID

mp-3294785

Elements

Sites

Density

7.4615

g/cm³

Volume

303.11

Å³

Cell a

6.7655

Cell b

6.7655

Cell c

6.7655

α Angle

82.91

β Angle

82.91

γ Angle

82.91

Space Group

R3m

Point Group

Crystal System

Trigonal

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
13.27	6.6732	1.3	(1,0,0)
17.73	5.0013	1.6	(1,0,1)
23.93	3.7190	6.1	(1,1,-1)
26.72	3.3366	3.5	(2,0,0)
26.72	3.3366	1.8	(0,2,0)
28.57	3.1248	28.3	(2,1,0)
29.64	3.0142	2.8	(2,1,1)
31.26	2.8613	3.8	(2,0,-1)
33.49	2.6758	5.6	(2,1,-1)
33.49	2.6758	5.6	(2,-1,1)
34.69	2.5860	10.4	(1,1,-2)
34.69	2.5860	20.8	(2,-1,-1)
35.91	2.5007	20.1	(2,2,0)
40.27	2.2395	18.0	(2,0,-2)
40.27	2.2395	36.1	(2,-2,0)
40.56	2.2244	100.0	(2,2,-1)
41.35	2.1834	9.0	(3,1,0)
41.35	2.1834	1.8	(0,3,1)
41.40	2.1808	35.2	(2,2,2)
41.63	2.1694	15.9	(3,1,1)
45.53	1.9923	5.2	(3,1,-1)
45.53	1.9923	26.0	(3,-1,1)
46.31	1.9607	1.8	(3,2,1)
46.31	1.9607	1.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.29963

eV/atom

Energy/atom

-11.25424

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2542

eV/atom

Volume/atom

15.95

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Zn · 0.842

Element Family

3d-TM

Solute Fraction

0.158

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.4618

J/mol·K

Ω Parameter

0.3739

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.168%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1560

smaller = more stable mixing

VEC

10.579

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.176

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4885

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.862

Family

Zn-based Alloy

Matrix Element

Zn · 0.842

Related Tasks

Related computation task IDs (1)

aaahflyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294785

Reference Citation

The crystal structure and related material properties of Nd2AlZn16 were obtained from the Materials Project database (MP-ID: mp-3294785, 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_Nd2AlZn16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76552716
_cell_length_b   6.76552640
_cell_length_c   6.76552657
_cell_angle_alpha   82.91181478
_cell_angle_beta   82.91181779
_cell_angle_gamma   82.91180694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2AlZn16
_chemical_formula_sum   'Nd2 Al1 Zn16'
_cell_volume   303.11341767
_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  0.66482156  0.66482156  0.66482156  1.0
  Nd  Nd1  1  0.33579734  0.33579734  0.33579734  1.0
  Al  Al2  1  0.09620705  0.09620705  0.09620705  1.0
  Zn  Zn3  1  0.34984199  0.83818129  0.34984199  1.0
  Zn  Zn4  1  0.34984199  0.34984199  0.83818129  1.0
  Zn  Zn5  1  0.83818129  0.34984199  0.34984199  1.0
  Zn  Zn6  1  0.65099373  0.16216890  0.65099373  1.0
  Zn  Zn7  1  0.65099373  0.65099373  0.16216890  1.0
  Zn  Zn8  1  0.16216890  0.65099373  0.65099373  1.0
  Zn  Zn9  1  0.29345345  0.70671239  0.99992232  1.0
  Zn  Zn10  1  0.99992232  0.29345345  0.70671239  1.0
  Zn  Zn11  1  0.70671239  0.99992232  0.29345345  1.0
  Zn  Zn12  1  0.99992232  0.70671239  0.29345345  1.0
  Zn  Zn13  1  0.29345345  0.99992232  0.70671239  1.0
  Zn  Zn14  1  0.70671239  0.29345345  0.99992232  1.0
  Zn  Zn15  1  0.99917162  0.99917162  0.50244371  1.0
  Zn  Zn16  1  0.50244371  0.99917162  0.99917162  1.0
  Zn  Zn17  1  0.99917162  0.50244371  0.99917162  1.0
  Zn  Zn18  1  0.90018715  0.90018715  0.90018715  1.0

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