YbHf3(Al3Ir)6

High-Entropy Materials HEA

MP-ID: mp-3292739 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

YbHf3(Al3Ir)6

MP-ID

mp-3292739

Elements

Sites

Density

8.8203

g/cm³

Volume

441.95

Å³

Cell a

7.4312

Cell b

7.4275

Cell c

9.2227

α Angle

90.00

β Angle

90.00

γ Angle

119.75

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
13.73	6.4517	5.7	(1,0,-1,0)
13.73	6.4484	5.0	(0,1,-1,0)
13.78	6.4260	14.6	(1,-1,0,0)
16.77	5.2865	13.9	(1,0,-1,1)
16.78	5.2847	15.6	(0,1,-1,1)
19.25	4.6113	21.6	(0,0,0,2)
23.72	3.7516	1.8	(1,0,-1,2)
23.72	3.7509	1.8	(0,1,-1,2)
23.75	3.7465	4.2	(1,-1,0,2)
23.87	3.7286	27.4	(1,1,-2,0)
23.95	3.7156	27.5	(2,-1,-1,0)
23.96	3.7137	27.1	(1,-2,1,0)
25.77	3.4568	23.0	(1,1,-2,1)
25.85	3.4464	23.7	(2,-1,-1,1)
25.86	3.4449	23.4	(1,-2,1,1)
27.77	3.2130	5.2	(2,-2,0,0)
29.33	3.0449	6.0	(2,0,-2,1)
29.35	3.0436	5.6	(0,2,-2,1)
30.84	2.8994	100.0	(1,1,-2,2)
30.91	2.8933	97.7	(2,-1,-1,2)
30.92	2.8924	98.8	(1,-2,1,2)
32.26	2.7753	3.6	(1,0,-1,3)
32.26	2.7750	3.6	(0,1,-1,3)
33.91	2.6433	2.7	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.87982

eV/atom

Energy/atom

-22.56973

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5697

eV/atom

Volume/atom

15.78

Å³

c/a Ratio

1.2411

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.4900

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.905%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2976

smaller = more stable mixing

VEC

4.786

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)

aaahfixv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292739

Reference Citation

The crystal structure and related material properties of YbHf3(Al3Ir)6 were obtained from the Materials Project database (MP-ID: mp-3292739, 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_YbHf3(Al3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43124232
_cell_length_b   7.42748060
_cell_length_c   9.22266611
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.75230000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbHf3(Al3Ir)6
_chemical_formula_sum   'Yb1 Hf3 Al18 Ir6'
_cell_volume   441.94544259
_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
  Yb  Yb0  1  0.32890033  0.00623261  0.75000000  1.0
  Hf  Hf1  1  0.99603110  0.67462527  0.25000000  1.0
  Hf  Hf2  1  0.00637717  0.32871194  0.75000000  1.0
  Hf  Hf3  1  0.66998767  0.99271428  0.25000000  1.0
  Al  Al4  1  0.12496834  0.12553512  0.25000000  1.0
  Al  Al5  1  0.87040197  0.87540350  0.75000000  1.0
  Al  Al6  1  0.99807113  0.33477326  0.07753323  1.0
  Al  Al7  1  0.00052837  0.66399821  0.92604135  1.0
  Al  Al8  1  0.00052837  0.66399821  0.57395865  1.0
  Al  Al9  1  0.33518345  0.99960680  0.42236719  1.0
  Al  Al10  1  0.99807113  0.33477326  0.42246677  1.0
  Al  Al11  1  0.66650443  0.00144819  0.57438366  1.0
  Al  Al12  1  0.66650443  0.00144819  0.92561634  1.0
  Al  Al13  1  0.33518345  0.99960680  0.07763281  1.0
  Al  Al14  1  0.33156442  0.33301255  0.55554668  1.0
  Al  Al15  1  0.66769511  0.66738238  0.43988354  1.0
  Al  Al16  1  0.66769511  0.66738238  0.06011646  1.0
  Al  Al17  1  0.33156442  0.33301255  0.94445332  1.0
  Al  Al18  1  0.33859021  0.55138433  0.25000000  1.0
  Al  Al19  1  0.66787453  0.45250367  0.75000000  1.0
  Al  Al20  1  0.55358559  0.33912389  0.25000000  1.0
  Al  Al21  1  0.44534980  0.65310530  0.75000000  1.0
  Ir  Ir22  1  0.67420657  0.32859827  0.00203356  1.0
  Ir  Ir23  1  0.32792110  0.67316129  0.00284478  1.0
  Ir  Ir24  1  0.32792110  0.67316129  0.49715522  1.0
  Ir  Ir25  1  0.67420657  0.32859827  0.49796644  1.0
  Ir  Ir26  1  0.99729308  0.99834710  0.00261356  1.0
  Ir  Ir27  1  0.99729308  0.99834710  0.49738644  1.0

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