Hf2Zr(AlPd)3

High-Entropy Materials HEA

MP-ID: mp-3296818 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Hf2Zr(AlPd)3

MP-ID

mp-3296818

Elements

Sites

Density

9.0093

g/cm³

Volume

312.75

Å³

Cell a

7.1624

Cell b

7.1779

Cell c

7.0313

α Angle

90.00

β Angle

90.00

γ Angle

120.10

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
12.59	7.0313	22.1	(0,0,1)
14.26	6.2125	22.8	(1,-1,0)
14.26	6.2101	20.6	(0,1,0)
19.06	4.6556	1.6	(1,-1,1)
19.07	4.6546	1.2	(0,1,1)
19.09	4.6490	10.8	(1,0,1)
24.81	3.5889	52.7	(1,-2,0)
24.86	3.5812	39.6	(2,-1,0)
24.87	3.5798	42.8	(1,1,0)
25.33	3.5157	40.7	(0,0,2)
27.91	3.1966	5.4	(1,-2,1)
27.96	3.1911	4.1	(2,-1,1)
27.97	3.1901	3.0	(1,1,1)
28.74	3.1063	21.4	(2,-2,0)
28.75	3.1051	20.1	(0,2,0)
28.81	3.0984	23.1	(2,0,0)
29.19	3.0597	4.2	(1,-1,2)
29.19	3.0594	4.3	(0,1,2)
29.21	3.0578	15.7	(1,0,2)
31.49	2.8414	5.7	(2,-2,1)
31.50	2.8404	2.0	(0,2,1)
31.55	2.8353	2.5	(2,0,1)
35.75	2.5115	88.6	(1,-2,2)
35.79	2.5088	95.9	(2,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.79300

eV/atom

Energy/atom

-23.25192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2519

eV/atom

Volume/atom

17.37

Å³

c/a Ratio

0.9817

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.3082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3698

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoys

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296818

Reference Citation

The crystal structure and related material properties of Hf2Zr(AlPd)3 were obtained from the Materials Project database (MP-ID: mp-3296818, 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_Hf2Zr(AlPd)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16240484
_cell_length_b   7.17786004
_cell_length_c   7.03129472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.09702462
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Zr(AlPd)3
_chemical_formula_sum   'Hf4 Zr2 Al6 Pd6'
_cell_volume   312.74786310
_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
  Hf  Hf0  1  0.01751947  0.41243600  0.75000000  1.0
  Hf  Hf1  1  0.98233089  0.39572986  0.25000000  1.0
  Hf  Hf2  1  0.39488248  0.98303787  0.75000000  1.0
  Hf  Hf3  1  0.58896080  0.60506509  0.75000000  1.0
  Zr  Zr4  1  0.60327289  0.58631869  0.25000000  1.0
  Zr  Zr5  1  0.41407026  0.01734417  0.25000000  1.0
  Al  Al6  1  0.25938524  0.25812140  0.50202042  1.0
  Al  Al7  1  0.74176656  0.00084417  0.50203936  1.0
  Al  Al8  1  0.99894339  0.74129978  0.49955522  1.0
  Al  Al9  1  0.74176656  0.00084417  0.99796064  1.0
  Al  Al10  1  0.25938524  0.25812140  0.99797958  1.0
  Al  Al11  1  0.99894339  0.74129978  0.00044478  1.0
  Pd  Pd12  1  0.33051673  0.66444824  0.48045762  1.0
  Pd  Pd13  1  0.00027920  0.99976783  0.75000000  1.0
  Pd  Pd14  1  0.00020087  0.00422094  0.25000000  1.0
  Pd  Pd15  1  0.33051673  0.66444824  0.01954238  1.0
  Pd  Pd16  1  0.66863165  0.33332618  0.53069255  1.0
  Pd  Pd17  1  0.66863165  0.33332618  0.96930745  1.0

Get direct link