Ho12AlNi4Pd

High-Entropy Materials HEA

MP-ID: mp-3296551 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ho12AlNi4Pd

MP-ID

mp-3296551

Elements

Sites

Density

9.0657

g/cm³

Volume

429.95

Å³

Cell a

8.2400

Cell b

8.2399

Cell c

8.2400

α Angle

111.84

β Angle

109.49

γ Angle

107.12

Space Group

Immm

Point Group

mmm

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
12.98	6.8218	6.2	(0,1,-1)
13.18	6.7175	7.4	(1,0,-1)
13.18	6.7174	7.4	(0,1,0)
13.36	6.6260	13.0	(0,0,1)
22.59	3.9369	1.8	(1,1,-2)
22.59	3.9368	1.8	(0,2,-1)
23.26	3.8239	3.5	(1,0,-2)
23.26	3.8239	3.5	(0,1,1)
26.13	3.4109	7.5	(0,2,-2)
26.54	3.3587	17.7	(2,0,-2)
26.54	3.3587	17.7	(0,2,0)
26.91	3.3130	16.9	(0,0,2)
28.93	3.0864	41.0	(1,2,-2)
29.02	3.0766	10.7	(2,1,-2)
29.02	3.0765	10.7	(1,2,-1)
29.62	3.0164	47.5	(1,-2,2)
29.79	2.9989	19.5	(1,-1,2)
30.44	2.9366	10.9	(2,-1,-2)
30.44	2.9366	10.9	(1,-2,-1)
30.52	2.9288	64.4	(1,-1,-2)
32.64	2.7436	100.0	(3,-1,-1)
32.64	2.7435	100.0	(1,1,1)
34.73	2.5832	7.7	(1,2,-3)
34.73	2.5832	7.8	(0,3,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.40006

eV/atom

Energy/atom

-26.63315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6332

eV/atom

Volume/atom

23.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

7.9374

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.761%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3346

smaller = more stable mixing

VEC

10.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfool

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296551

Reference Citation

The crystal structure and related material properties of Ho12AlNi4Pd were obtained from the Materials Project database (MP-ID: mp-3296551, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ho12AlNi4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24003011
_cell_length_b   8.23993780
_cell_length_c   8.24003098
_cell_angle_alpha   111.83521597
_cell_angle_beta   109.49331172
_cell_angle_gamma   107.11989585
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho12AlNi4Pd
_chemical_formula_sum   'Ho12 Al1 Ni4 Pd1'
_cell_volume   429.95347405
_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
  Ho  Ho0  1  0.41038093  0.21618154  0.19418500  1.0
  Ho  Ho1  1  0.58961907  0.78381846  0.80581500  1.0
  Ho  Ho2  1  0.02199554  0.21618154  0.80579960  1.0
  Ho  Ho3  1  0.97800446  0.78381846  0.19420040  1.0
  Ho  Ho4  1  0.18392235  0.29846407  0.48237517  1.0
  Ho  Ho5  1  0.81607765  0.70153593  0.51762483  1.0
  Ho  Ho6  1  0.18391209  0.70153593  0.88545828  1.0
  Ho  Ho7  1  0.81608791  0.29846407  0.11454172  1.0
  Ho  Ho8  1  0.32485609  0.62875786  0.30390377  1.0
  Ho  Ho9  1  0.67514391  0.37124214  0.69609623  1.0
  Ho  Ho10  1  0.32487612  0.02099216  0.69611604  1.0
  Ho  Ho11  1  0.67512388  0.97900784  0.30388396  1.0
  Al  Al12  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni13  1  0.36379227  0.00000000  0.36379227  1.0
  Ni  Ni14  1  0.63620773  1.00000000  0.63620773  1.0
  Ni  Ni15  1  0.12582508  0.62583955  0.50001446  1.0
  Ni  Ni16  1  0.87417492  0.37416045  0.49998554  1.0
  Pd  Pd17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link