LuHf3(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3295600 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LuHf3(Al3Ir)6

MP-ID

mp-3295600

Elements

Sites

Density

8.8672

g/cm³

Volume

439.97

Å³

Cell a

7.4306

Cell b

7.4272

Cell c

9.1793

α Angle

90.00

β Angle

90.00

γ Angle

119.72

Space Group

Point Group

Crystal System

Monoclinic

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
13.72	6.4534	5.7	(1,0,-1,0)
13.73	6.4505	5.3	(0,1,-1,0)
13.78	6.4244	14.7	(1,-1,0,0)
16.79	5.2793	14.5	(1,0,-1,1)
16.80	5.2777	15.3	(0,1,-1,1)
19.34	4.5896	21.0	(0,0,0,2)
23.79	3.7402	1.8	(1,0,-1,2)
23.79	3.7396	1.8	(0,1,-1,2)
23.83	3.7345	4.1	(1,-1,0,2)
23.85	3.7304	27.3	(1,1,-2,0)
23.95	3.7153	27.4	(2,-1,-1,0)
23.96	3.7135	27.1	(1,-2,1,0)
25.78	3.4559	23.1	(1,1,-2,1)
25.87	3.4439	23.6	(2,-1,-1,1)
25.88	3.4425	23.6	(1,-2,1,1)
27.77	3.2122	5.2	(2,-2,0,0)
29.34	3.0441	5.7	(2,0,-2,1)
29.35	3.0429	5.7	(0,2,-2,1)
30.89	2.8948	100.0	(1,1,-2,2)
30.97	2.8877	97.7	(2,-1,-1,2)
30.98	2.8869	98.1	(1,-2,1,2)
32.38	2.7647	3.7	(1,0,-1,3)
32.38	2.7645	3.6	(0,1,-1,3)
33.96	2.6397	2.5	(2,0,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.87786

eV/atom

Energy/atom

-22.62315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6232

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.2353

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9725

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0850

J/mol·K

Ω Parameter

0.4997

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2871

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.663

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7015

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295600

Reference Citation

The crystal structure and related material properties of LuHf3(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3295600, 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_LuHf3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43059315
_cell_length_b   7.42714947
_cell_length_c   9.17927425
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.71570795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuHf3(Al3Ir)6
_chemical_formula_sum   'Lu1 Hf3 Al18 Ir6'
_cell_volume   439.96855663
_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
  Lu  Lu0  1  0.32806772  0.00646757  0.75000000  1.0
  Hf  Hf1  1  0.99391011  0.67321963  0.25000000  1.0
  Hf  Hf2  1  0.00662168  0.32840169  0.75000000  1.0
  Hf  Hf3  1  0.67199881  0.99335117  0.25000000  1.0
  Al  Al4  1  0.12449477  0.12553351  0.25000000  1.0
  Al  Al5  1  0.87153345  0.87434672  0.75000000  1.0
  Al  Al6  1  0.99821873  0.33489941  0.07750496  1.0
  Al  Al7  1  0.00006740  0.66331757  0.92480560  1.0
  Al  Al8  1  0.00006740  0.66331757  0.57519440  1.0
  Al  Al9  1  0.33525947  0.99895622  0.42074044  1.0
  Al  Al10  1  0.99821873  0.33489941  0.42249504  1.0
  Al  Al11  1  0.66670033  0.00140838  0.57536365  1.0
  Al  Al12  1  0.66670033  0.00140838  0.92463635  1.0
  Al  Al13  1  0.33525947  0.99895622  0.07925956  1.0
  Al  Al14  1  0.33179061  0.33332528  0.55586777  1.0
  Al  Al15  1  0.66782433  0.66773627  0.44102031  1.0
  Al  Al16  1  0.66782433  0.66773627  0.05897969  1.0
  Al  Al17  1  0.33179061  0.33332528  0.94413223  1.0
  Al  Al18  1  0.33845688  0.55221747  0.25000000  1.0
  Al  Al19  1  0.66509716  0.45105683  0.75000000  1.0
  Al  Al20  1  0.55371118  0.33943640  0.25000000  1.0
  Al  Al21  1  0.44677239  0.65705359  0.75000000  1.0
  Ir  Ir22  1  0.67342989  0.32738347  0.00098910  1.0
  Ir  Ir23  1  0.32744191  0.67352430  0.00155590  1.0
  Ir  Ir24  1  0.32744191  0.67352430  0.49844410  1.0
  Ir  Ir25  1  0.67342989  0.32738347  0.49901090  1.0
  Ir  Ir26  1  0.99893526  0.99890582  0.00130741  1.0
  Ir  Ir27  1  0.99893526  0.99890582  0.49869259  1.0

Get direct link