LaHo2(Zn3Ni2)3

High-Entropy Materials HEA

MP-ID: mp-3294642 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaHo2(Zn3Ni2)3

MP-ID

mp-3294642

Elements

Sites

Density

8.4975

g/cm³

Volume

275.46

Å³

Cell a

8.8383

Cell b

8.8383

Cell c

4.0718

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
11.56	7.6542	1.6	(1,0,-1,0)
20.09	4.4192	2.3	(2,-1,-1,0)
23.24	3.8271	2.8	(2,0,-2,0)
24.77	3.5948	23.3	(1,0,-1,1)
29.84	2.9945	11.8	(2,-1,-1,1)
32.10	2.7887	57.3	(2,0,-2,1)
35.17	2.5514	34.2	(3,0,-3,0)
35.17	2.5514	17.1	(3,-3,0,0)
38.16	2.3584	64.8	(3,-1,-2,1)
38.16	2.3584	13.0	(3,-2,-1,1)
40.84	2.2096	19.4	(2,2,-4,0)
40.84	2.2096	38.8	(4,-2,-2,0)
41.78	2.1620	100.0	(3,0,-3,1)
44.50	2.0359	50.4	(0,0,0,2)
46.78	1.9421	33.9	(4,-2,-2,1)
47.52	1.9136	3.9	(4,0,-4,0)
48.35	1.8824	1.3	(3,1,-4,1)
48.35	1.8824	1.3	(4,-1,-3,1)
52.08	1.7560	5.1	(3,2,-5,0)
52.08	1.7560	5.1	(5,-2,-3,0)
52.87	1.7318	1.9	(4,0,-4,1)
54.97	1.6703	1.9	(5,-1,-4,0)
57.12	1.6124	8.5	(5,-2,-3,1)
57.95	1.5914	16.1	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.39094

eV/atom

Energy/atom

-14.14612

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.1461

eV/atom

Volume/atom

15.30

Å³

c/a Ratio

0.4607

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1645

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000600

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

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

1.0092

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.529%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2426

smaller = more stable mixing

VEC

10.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294642

Reference Citation

The crystal structure and related material properties of LaHo2(Zn3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3294642, 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_LaHo2(Zn3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83834385
_cell_length_b   8.83834402
_cell_length_c   4.07175823
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHo2(Zn3Ni2)3
_chemical_formula_sum   'La1 Ho2 Zn9 Ni6'
_cell_volume   275.45739017
_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
  La  La0  1  0.00000000  0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.33333300  0.66666700  0.00000000  1.0
  Ho  Ho2  1  0.66666700  0.33333300  0.00000000  1.0
  Zn  Zn3  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn6  1  0.30131950  1.00000000  0.00000000  1.0
  Zn  Zn7  1  0.30131950  0.30131950  0.00000000  1.0
  Zn  Zn8  1  0.00000000  0.69868050  0.00000000  1.0
  Zn  Zn9  1  1.00000000  0.30131950  0.00000000  1.0
  Zn  Zn10  1  0.69868050  0.69868050  0.00000000  1.0
  Zn  Zn11  1  0.69868050  0.00000000  0.00000000  1.0
  Ni  Ni12  1  0.18500349  0.37000698  0.50000000  1.0
  Ni  Ni13  1  0.81499651  0.18500349  0.50000000  1.0
  Ni  Ni14  1  0.37000698  0.18500349  0.50000000  1.0
  Ni  Ni15  1  0.62999302  0.81499651  0.50000000  1.0
  Ni  Ni16  1  0.18500349  0.81499651  0.50000000  1.0
  Ni  Ni17  1  0.81499651  0.62999302  0.50000000  1.0

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