ErAl7ZnCu4

High-Entropy Materials HEA

MP-ID: mp-3249084 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

ErAl7ZnCu4

MP-ID

mp-3249084

Elements

Sites

Density

5.8609

g/cm³

Volume

191.45

Å³

Cell a

6.6423

Cell b

6.6423

Cell c

6.6423

α Angle

98.62

β Angle

98.22

γ Angle

135.00

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
14.43	6.1367	48.4	(0,0,1)
20.23	4.3888	61.6	(0,1,-1)
20.25	4.3843	23.4	(0,1,0)
20.43	4.3480	1.0	(1,-1,1)
20.51	4.3306	9.9	(1,-1,-1)
28.92	3.0873	34.6	(2,-1,0)
28.97	3.0826	39.8	(0,1,1)
29.10	3.0683	79.0	(0,0,2)
32.57	2.7488	15.7	(1,-1,2)
32.68	2.7400	15.0	(1,-1,-2)
32.68	2.7400	15.0	(2,-2,-1)
35.31	2.5419	6.1	(1,1,-1)
35.65	2.5181	45.3	(1,-2,2)
35.77	2.5105	45.3	(1,-2,-1)
38.33	2.3484	10.0	(2,0,-1)
41.14	2.1944	100.0	(0,2,-2)
41.18	2.1921	79.3	(0,2,0)
41.48	2.1769	49.4	(0,1,-3)
41.54	2.1741	18.3	(0,1,2)
41.54	2.1741	54.9	(1,0,-3)
41.54	2.1740	61.9	(2,-2,2)
41.71	2.1653	45.6	(2,-2,-2)
44.28	2.0456	19.0	(0,0,3)
46.39	1.9574	26.1	(1,1,-3)

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Energy Properties

Formation Energy/atom

-0.34323

eV/atom

Energy/atom

-10.60077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6008

eV/atom

Volume/atom

14.73

Å³

c/a Ratio

1.0000

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 · 0.538

Element Family

PostTransition-Noble

Solute Fraction

0.462

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0672

J/mol·K

Ω Parameter

9.4700

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.625%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1802

smaller = more stable mixing

VEC

6.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.065

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7867

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249084

Reference Citation

The crystal structure and related material properties of ErAl7ZnCu4 were obtained from the Materials Project database (MP-ID: mp-3249084, 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_ErAl7ZnCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64232167
_cell_length_b   6.64232188
_cell_length_c   6.64232195
_cell_angle_alpha   98.61972513
_cell_angle_beta   98.22181560
_cell_angle_gamma   135.00094714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErAl7ZnCu4
_chemical_formula_sum   'Er1 Al7 Zn1 Cu4'
_cell_volume   191.44802248
_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
  Er  Er0  1  1.00000000  0.00173743  0.00173743  1.0
  Al  Al1  1  0.00000000  0.65123295  0.65123295  1.0
  Al  Al2  1  0.65265547  0.99998308  0.65263855  1.0
  Al  Al3  1  0.34734453  0.99998308  0.34732861  1.0
  Al  Al4  1  0.50000000  0.28237505  0.78237505  1.0
  Al  Al5  1  0.50000000  0.72003668  0.22003668  1.0
  Al  Al6  1  0.72147951  0.49933801  0.22081852  1.0
  Al  Al7  1  0.27852049  0.49933801  0.77785850  1.0
  Zn  Zn8  1  0.00000000  0.34744978  0.34744978  1.0
  Cu  Cu9  1  0.00081955  0.99853442  0.50154810  1.0
  Cu  Cu10  1  0.50301368  0.50072855  0.50154810  1.0
  Cu  Cu11  1  0.49698632  0.99853442  0.99771387  1.0
  Cu  Cu12  1  0.99918045  0.50072855  0.99771387  1.0

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