Nd2Ho(Al3Ni2)3

High-Entropy Materials HEA

MP-ID: mp-3292609 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Nd2Ho(Al3Ni2)3

MP-ID

mp-3292609

Elements

Sites

Density

6.0339

g/cm³

Volume

288.53

Å³

Cell a

9.0408

Cell b

9.0408

Cell c

4.0760

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
11.30	7.8296	5.2	(1,0,-1,0)
19.64	4.5204	32.7	(2,-1,-1,0)
21.80	4.0760	6.3	(0,0,0,1)
22.71	3.9148	8.6	(2,0,-2,0)
24.62	3.6155	66.1	(1,0,-1,1)
29.51	3.0271	21.0	(2,-1,-1,1)
30.20	2.9593	4.9	(3,-1,-2,0)
31.69	2.8235	23.3	(2,0,-2,1)
34.36	2.6099	30.4	(3,0,-3,0)
37.56	2.3947	100.0	(3,-1,-2,1)
39.89	2.2602	78.2	(4,-2,-2,0)
41.07	2.1979	37.3	(3,0,-3,1)
44.45	2.0380	32.5	(0,0,0,2)
45.91	1.9767	22.1	(4,-2,-2,1)
47.44	1.9165	17.7	(4,-1,-3,1)
49.03	1.8579	6.7	(2,-1,-1,2)
50.49	1.8077	1.8	(2,0,-2,2)
50.83	1.7962	1.8	(5,-2,-3,0)
51.81	1.7645	1.4	(4,0,-4,1)
53.64	1.7086	7.3	(5,-1,-4,0)
54.68	1.6785	1.7	(3,-1,-2,2)
55.94	1.6437	13.3	(5,-2,-3,1)
57.36	1.6063	14.2	(3,0,-3,2)
58.58	1.5757	6.9	(5,-1,-4,1)

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Energy Properties

Formation Energy/atom

-0.66721

eV/atom

Energy/atom

-13.12257

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1226

eV/atom

Volume/atom

16.03

Å³

c/a Ratio

0.4509

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 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

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.4327

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.499%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2487

smaller = more stable mixing

VEC

5.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfisv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292609

Reference Citation

The crystal structure and related material properties of Nd2Ho(Al3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3292609, 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_Nd2Ho(Al3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04081613
_cell_length_b   9.04081645
_cell_length_c   4.07604343
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999883
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Ho(Al3Ni2)3
_chemical_formula_sum   'Nd2 Ho1 Al9 Ni6'
_cell_volume   288.52584988
_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  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd1  1  0.66666700  0.33333300  0.50000000  1.0
  Ho  Ho2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al5  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al6  1  0.29416684  0.00000000  0.50000000  1.0
  Al  Al7  1  0.70583316  0.00000000  0.50000000  1.0
  Al  Al8  1  0.00000000  0.29416684  0.50000000  1.0
  Al  Al9  1  1.00000000  0.70583316  0.50000000  1.0
  Al  Al10  1  0.70583316  0.70583316  0.50000000  1.0
  Al  Al11  1  0.29416684  0.29416684  0.50000000  1.0
  Ni  Ni12  1  0.17866857  0.35733715  0.00000000  1.0
  Ni  Ni13  1  0.82133143  0.64266285  0.00000000  1.0
  Ni  Ni14  1  0.64266285  0.82133143  0.00000000  1.0
  Ni  Ni15  1  0.35733715  0.17866857  0.00000000  1.0
  Ni  Ni16  1  0.17866857  0.82133143  0.00000000  1.0
  Ni  Ni17  1  0.82133143  0.17866857  0.00000000  1.0

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