Ho3Lu2ZnIn3

高熵材料 HEA

MP-ID: mp-3294086 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ho3Lu2ZnIn3

MP-ID

mp-3294086

Elements

Sites

Density

8.9684

g/cm³

Volume

464.59

Å³

Cell a

9.0233

Cell b

9.0233

Cell c

6.5888

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
11.32	7.8144	1.6	(1,0,-1,0)
22.76	3.9072	2.7	(2,0,-2,0)
23.90	3.7226	3.2	(2,-1,-1,1)
27.07	3.2944	8.6	(0,0,0,2)
29.42	3.0357	6.2	(1,0,-1,2)
30.26	2.9536	10.6	(3,-1,-2,0)
33.24	2.6952	54.4	(3,-1,-2,1)
33.69	2.6606	100.0	(2,-1,-1,2)
34.43	2.6048	48.0	(3,0,-3,0)
34.43	2.6048	24.0	(0,3,-3,0)
35.65	2.5186	1.2	(2,0,-2,2)
39.97	2.2558	1.2	(4,-2,-2,0)
43.98	2.0588	11.2	(4,-1,-3,1)
46.48	1.9536	1.7	(4,0,-4,0)
48.94	1.8613	26.8	(4,-2,-2,2)
50.40	1.8106	2.6	(4,-1,-3,2)
51.88	1.7624	15.3	(3,-1,-2,3)
52.93	1.7299	11.7	(5,-2,-3,1)
53.76	1.7052	4.9	(5,-1,-4,0)
54.62	1.6804	2.6	(4,-4,0,2)
54.62	1.6804	5.3	(4,0,-4,2)
55.81	1.6472	10.1	(0,0,0,4)
59.96	1.5427	4.3	(4,-1,-3,3)
61.20	1.5144	14.7	(5,-1,-4,2)

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Energy Properties

Formation Energy/atom

-0.52747

eV/atom

Energy/atom

-28.46638

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4664

eV/atom

Volume/atom

25.81

Å³

c/a Ratio

0.7302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0701

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ho · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

10.6117

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.443%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2524

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.259

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294086

Reference Citation

The crystal structure and related material properties of Ho3Lu2ZnIn3 were obtained from the Materials Project database (MP-ID: mp-3294086, 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_Ho3Lu2ZnIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.02328852
_cell_length_b   9.02328850
_cell_length_c   6.58880164
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000370
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3Lu2ZnIn3
_chemical_formula_sum   'Ho6 Lu4 Zn2 In6'
_cell_volume   464.58666038
_cell_formula_units_Z   2
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  0.27145324  1.00000000  0.75000000  1.0
  Ho  Ho1  1  0.72854676  0.00000000  0.25000000  1.0
  Ho  Ho2  1  1.00000000  0.27145324  0.75000000  1.0
  Ho  Ho3  1  0.00000000  0.72854676  0.25000000  1.0
  Ho  Ho4  1  0.72854676  0.72854676  0.75000000  1.0
  Ho  Ho5  1  0.27145324  0.27145324  0.25000000  1.0
  Lu  Lu6  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.66666700  0.33333300  0.00000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.61701171  1.00000000  0.75000000  1.0
  In  In13  1  0.38298829  0.00000000  0.25000000  1.0
  In  In14  1  1.00000000  0.61701171  0.75000000  1.0
  In  In15  1  0.00000000  0.38298829  0.25000000  1.0
  In  In16  1  0.38298829  0.38298829  0.75000000  1.0
  In  In17  1  0.61701171  0.61701171  0.25000000  1.0

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