ZrBeAl6Cu5

High-Entropy Materials HEA

MP-ID: mp-3295989 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ZrBeAl6Cu5

MP-ID

mp-3295989

Elements

Sites

Density

5.4709

g/cm³

Volume

176.00

Å³

Cell a

6.4408

Cell b

6.4408

Cell c

6.4408

α Angle

134.39

β Angle

98.48

γ Angle

98.80

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.92	5.9373	62.2	(1,0,0)
20.69	4.2932	18.0	(1,-1,0)
20.69	4.2932	18.0	(0,0,1)
20.71	4.2896	2.0	(0,1,0)
21.13	4.2050	70.9	(1,-1,1)
21.20	4.1916	29.3	(1,1,-1)
29.75	3.0028	30.2	(2,-1,0)
29.75	3.0028	10.1	(0,1,-2)
29.79	2.9992	32.2	(1,1,0)
29.79	2.9992	10.7	(1,1,-2)
30.10	2.9686	49.0	(2,0,0)
30.10	2.9686	49.0	(0,2,-2)
33.71	2.6586	13.0	(2,-1,1)
33.71	2.6586	13.0	(1,-2,2)
33.80	2.6519	12.6	(2,1,-1)
33.80	2.6519	12.6	(1,2,-2)
35.98	2.4964	1.8	(1,-1,-1)
36.77	2.4444	17.4	(2,-2,1)
36.77	2.4444	17.4	(1,-1,2)
36.86	2.4385	18.7	(1,2,-1)
36.86	2.4385	18.7	(2,1,-2)
39.15	2.3012	14.9	(1,-2,0)
39.15	2.3012	5.0	(1,0,-2)
42.09	2.1466	60.4	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.35888

eV/atom

Energy/atom

-9.72152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7215

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

1.0315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1759

smaller = more stable mixing

VEC

6.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.155

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295989

Reference Citation

The crystal structure and related material properties of ZrBeAl6Cu5 were obtained from the Materials Project database (MP-ID: mp-3295989, 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_ZrBeAl6Cu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44075821
_cell_length_b   6.44075773
_cell_length_c   6.44075607
_cell_angle_alpha   134.39104321
_cell_angle_beta   98.48294614
_cell_angle_gamma   98.79695172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrBeAl6Cu5
_chemical_formula_sum   'Zr1 Be1 Al6 Cu5'
_cell_volume   176.00009667
_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  0.99584402  0.00000000  0.99584402  1.0
  Be  Be1  1  0.76600599  0.50000000  0.26600599  1.0
  Al  Al2  1  0.34039141  0.00000000  0.34039141  1.0
  Al  Al3  1  0.65162296  0.00000000  0.65162296  1.0
  Al  Al4  1  0.65415380  0.65580779  0.99834601  1.0
  Al  Al5  1  0.34253922  0.34419221  0.99834601  1.0
  Al  Al6  1  0.18757766  0.68441248  0.50316517  1.0
  Al  Al7  1  0.81875269  0.31558752  0.50316517  1.0
  Cu  Cu8  1  0.23682081  0.50000000  0.73682081  1.0
  Cu  Cu9  1  0.99250800  0.98815171  0.49879044  1.0
  Cu  Cu10  1  0.99250800  0.49371756  0.00435628  1.0
  Cu  Cu11  1  0.51063773  0.01184829  0.00435628  1.0
  Cu  Cu12  1  0.51063773  0.50628244  0.49879044  1.0

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