Nd2Al3Zn5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251893 · Space group: C222 (#21)

Materials Project API

Basic Information

Formula

Nd2Al3Zn5

MP-ID

mp-3251893

Elements

Sites

Density

6.1256

g/cm³

Volume

188.80

Å³

Cell a

6.2124

Cell b

6.2124

Cell c

5.8542

α Angle

90.01

β Angle

89.99

γ Angle

123.32

Space Group

C222

Point Group

222

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
15.13	5.8542	3.5	(0,0,0,1)
16.21	5.4677	45.6	(1,-1,0,0)
17.08	5.1914	5.4	(1,0,-1,0)
22.24	3.9964	1.4	(1,-1,0,1)
22.25	3.9954	1.4	(1,-1,0,-1)
22.89	3.8844	8.6	(1,0,-1,1)
22.90	3.8839	8.7	(1,0,-1,-1)
28.79	3.1008	1.2	(2,-1,-1,0)
30.31	2.9492	56.9	(1,1,-2,0)
30.54	2.9271	55.7	(0,0,0,2)
32.68	2.7404	100.0	(2,-1,-1,1)
32.68	2.7399	100.0	(2,-1,-1,-1)
32.76	2.7338	7.6	(2,-2,0,0)
34.56	2.5957	54.0	(2,0,-2,0)
34.56	2.5957	54.0	(0,2,-2,0)
34.76	2.5809	53.2	(1,-1,0,2)
34.77	2.5803	53.1	(1,-1,0,-2)
43.56	2.0776	62.1	(1,1,-2,2)
43.56	2.0776	62.1	(1,1,-2,-2)
45.23	2.0049	3.6	(3,-1,-2,0)
45.39	1.9982	1.8	(2,-2,0,2)
45.40	1.9977	1.8	(2,-2,0,-2)
46.77	1.9422	6.6	(2,0,-2,2)
46.78	1.9420	6.6	(2,0,-2,-2)

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Energy Properties

Formation Energy/atom

-0.47052

eV/atom

Energy/atom

-12.82905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8291

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

0.9424

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5605

J/mol·K

Ω Parameter

0.4185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.237%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1988

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.121

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9372

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.677

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (1)

aaahdamv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251893

Reference Citation

The crystal structure and related material properties of Nd2Al3Zn5 were obtained from the Materials Project database (MP-ID: mp-3251893, 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_Nd2Al3Zn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21235657
_cell_length_b   6.21235637
_cell_length_c   5.85420559
_cell_angle_alpha   90.01266846
_cell_angle_beta   89.98732862
_cell_angle_gamma   123.31599108
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Al3Zn5
_chemical_formula_sum   'Nd2 Al3 Zn5'
_cell_volume   188.80228219
_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  0.25008816  0.75017046  0.24893661  1.0
  Nd  Nd1  1  0.75017046  0.25008816  0.75106239  1.0
  Al  Al2  1  0.25014824  0.25014824  1.00000000  1.0
  Al  Al3  1  0.75024814  0.75024814  0.00000000  1.0
  Al  Al4  1  0.24953123  0.24953123  0.50000000  1.0
  Zn  Zn5  1  0.85917381  0.13617885  0.25255635  1.0
  Zn  Zn6  1  0.64052682  0.36410070  0.25263113  1.0
  Zn  Zn7  1  0.74983560  0.74983560  0.50000000  1.0
  Zn  Zn8  1  0.36410070  0.64052682  0.74736787  1.0
  Zn  Zn9  1  0.13617885  0.85917381  0.74744265  1.0

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