Zr10AlCuPb6

High-Entropy Materials HEA

MP-ID: mp-3296689 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10AlCuPb6

MP-ID

mp-3296689

Elements

Sites

Density

9.3966

g/cm³

Volume

396.90

Å³

Cell a

8.7994

Cell b

8.7994

Cell c

5.9190

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
11.61	7.6205	8.4	(1,0,-1,0)
20.18	4.3997	12.1	(2,-1,-1,0)
23.35	3.8102	5.7	(2,0,-2,0)
25.22	3.5310	47.7	(2,-1,-1,1)
30.20	2.9595	30.8	(0,0,0,2)
31.05	2.8803	2.5	(1,2,-3,0)
31.05	2.8803	5.0	(3,-1,-2,0)
34.63	2.5899	100.0	(3,-1,-2,1)
35.34	2.5402	90.5	(3,0,-3,0)
36.59	2.4556	99.3	(2,-1,-1,2)
38.52	2.3373	3.4	(0,2,-2,2)
38.52	2.3373	6.9	(2,0,-2,2)
42.78	2.1135	5.6	(4,-1,-3,0)
43.91	2.0620	9.3	(2,2,-4,1)
43.91	2.0620	4.6	(4,-2,-2,1)
45.57	1.9905	28.0	(3,1,-4,1)
45.57	1.9905	14.0	(4,-1,-3,1)
47.15	1.9275	14.2	(3,0,-3,2)
50.71	1.8003	8.1	(2,-1,-1,3)
51.78	1.7655	13.9	(2,2,-4,2)
51.78	1.7655	7.0	(4,-2,-2,2)
52.33	1.7483	3.0	(5,-2,-3,0)
53.26	1.7200	1.6	(4,-1,-3,2)
54.75	1.6767	6.5	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.42732

eV/atom

Energy/atom

-32.80441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.8044

eV/atom

Volume/atom

22.05

Å³

c/a Ratio

0.6727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0331

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.7957

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4593

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.995

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfott

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296689

Reference Citation

The crystal structure and related material properties of Zr10AlCuPb6 were obtained from the Materials Project database (MP-ID: mp-3296689, 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_Zr10AlCuPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79934875
_cell_length_b   8.79934990
_cell_length_c   5.91900795
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10AlCuPb6
_chemical_formula_sum   'Zr10 Al1 Cu1 Pb6'
_cell_volume   396.89962793
_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
  Zr  Zr0  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr4  1  0.73810166  0.73810166  0.24600730  1.0
  Zr  Zr5  1  0.26189834  0.00000000  0.24600730  1.0
  Zr  Zr6  1  0.00000000  0.26189834  0.24600730  1.0
  Zr  Zr7  1  0.26189834  0.26189834  0.75399270  1.0
  Zr  Zr8  1  0.73810166  0.00000000  0.75399270  1.0
  Zr  Zr9  1  1.00000000  0.73810166  0.75399270  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.38568517  0.38568517  0.25134350  1.0
  Pb  Pb13  1  0.61431483  0.00000000  0.25134350  1.0
  Pb  Pb14  1  1.00000000  0.61431483  0.25134350  1.0
  Pb  Pb15  1  0.61431483  0.61431483  0.74865650  1.0
  Pb  Pb16  1  0.38568517  0.00000000  0.74865650  1.0
  Pb  Pb17  1  0.00000000  0.38568517  0.74865650  1.0

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