HoAl6(ZnCu2)2

High-Entropy Materials HEA

MP-ID: mp-3294251 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

HoAl6(ZnCu2)2

MP-ID

mp-3294251

Elements

Sites

Density

6.2238

g/cm³

Volume

189.92

Å³

Cell a

5.0543

Cell b

6.6305

Cell c

6.6305

α Angle

98.79

β Angle

112.40

γ Angle

67.60

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
14.45	6.1298	42.8	(0,1,0)
14.45	6.1298	42.8	(0,0,1)
20.32	4.3712	1.9	(1,1,-1)
20.36	4.3615	23.3	(1,1,0)
20.58	4.3155	26.4	(0,1,1)
28.98	3.0812	33.6	(1,2,-1)
29.08	3.0710	100.0	(1,2,0)
29.14	3.0649	22.0	(0,2,0)
29.14	3.0649	22.0	(0,0,2)
32.55	2.7510	10.5	(0,2,-1)
32.55	2.7510	10.5	(0,1,-2)
32.78	2.7317	9.7	(0,2,1)
35.52	2.5272	9.7	(2,1,-1)
35.67	2.5169	13.5	(1,2,-2)
35.92	2.5003	43.8	(1,2,1)
38.53	2.3364	16.6	(2,2,-1)
41.31	2.1856	57.1	(2,2,-2)
41.31	2.1856	57.1	(2,0,0)
41.40	2.1808	54.7	(2,2,0)
41.48	2.1768	68.7	(0,2,-2)
41.54	2.1742	68.8	(1,3,-1)
41.54	2.1742	22.9	(1,0,2)
41.66	2.1682	70.3	(1,3,0)
41.87	2.1578	63.4	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.35515

eV/atom

Energy/atom

-10.69994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6999

eV/atom

Volume/atom

14.61

Å³

c/a Ratio

1.3119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

7.6787

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1813

smaller = more stable mixing

VEC

7.462

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294251

Reference Citation

The crystal structure and related material properties of HoAl6(ZnCu2)2 were obtained from the Materials Project database (MP-ID: mp-3294251, 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_HoAl6(ZnCu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05430970
_cell_length_b   6.63048006
_cell_length_c   6.63047933
_cell_angle_alpha   98.78752947
_cell_angle_beta   112.40445461
_cell_angle_gamma   67.59554726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoAl6(ZnCu2)2
_chemical_formula_sum   'Ho1 Al6 Zn2 Cu4'
_cell_volume   189.91718776
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.65290642  0.34709358  0.65290642  1.0
  Al  Al2  1  0.34709358  0.65290642  0.34709358  1.0
  Al  Al3  1  1.00000000  0.34742283  0.34742283  1.0
  Al  Al4  1  0.00000000  0.65257717  0.65257717  1.0
  Al  Al5  1  0.71416351  0.78583649  0.21416351  1.0
  Al  Al6  1  0.28583649  0.21416351  0.78583649  1.0
  Zn  Zn7  1  0.50000000  0.77925178  0.77925178  1.0
  Zn  Zn8  1  0.50000000  0.22074822  0.22074822  1.0
  Cu  Cu9  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu12  1  0.00000000  0.50000000  0.00000000  1.0

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