ErZnGa

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018694 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

ErZnGa

MP-ID

mp-1018694

Elements

Sites

Density

8.6860

g/cm³

Volume

115.62

Å³

Cell a

4.3506

Cell b

4.3508

Cell c

7.0529

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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
23.61	3.7680	21.6	(0,1,-1,0)
23.61	3.7678	21.6	(1,0,-1,0)
23.61	3.7678	21.6	(1,-1,0,0)
25.25	3.5265	2.6	(0,0,0,2)
26.83	3.3235	3.2	(0,1,-1,1)
26.83	3.3233	3.2	(1,0,-1,1)
26.83	3.3233	3.2	(1,-1,0,1)
34.85	2.5748	100.0	(0,1,-1,2)
34.85	2.5747	100.0	(1,0,-1,2)
34.85	2.5747	100.0	(1,-1,0,2)
41.51	2.1754	56.0	(1,1,-2,0)
41.51	2.1754	56.0	(1,-2,1,0)
41.51	2.1753	56.0	(2,-1,-1,0)
45.47	1.9946	5.7	(0,1,-1,3)
45.48	1.9946	5.7	(1,0,-1,3)
45.48	1.9945	5.7	(1,-1,0,3)
48.31	1.8840	3.3	(0,2,-2,0)
48.31	1.8839	3.3	(2,0,-2,0)
48.31	1.8839	3.3	(2,-2,0,0)
49.21	1.8515	1.0	(1,1,-2,2)
49.21	1.8515	1.0	(1,-2,1,2)
49.22	1.8514	1.0	(2,-1,-1,2)
51.85	1.7632	19.3	(0,0,0,4)
55.28	1.6617	13.3	(0,2,-2,2)

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Energy Properties

Formation Energy/atom

-0.66216

eV/atom

Energy/atom

-18.75509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7551

eV/atom

Volume/atom

19.27

Å³

c/a Ratio

1.6211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

75.872

GPa

G_VRH

59.377

GPa

Young's Modulus E

141.277

GPa

Poisson Ratio ν

0.190

Pugh Ratio K/G

1.278

Vickers Hardness Est.

13.369

GPa

Ductility

Ductile

Anisotropy

0.228

Lame λ

36.287

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.5253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2400

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.584

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Er-rich Multi-Component

Matrix Element

Er · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2280

Homogeneous Poisson ν

0.1900

Debye Temperature

418.7

Sound Velocity

2,883.3

m/s

Homogeneity

0.1900

Related Tasks

Related computation task IDs (5)

aaadmsrx aaadsnuz aaaemevr aaaeutaq aaafdixn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018694

Reference Citation

The crystal structure and related material properties of ErZnGa were obtained from the Materials Project database (MP-ID: mp-1018694, 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_ErZnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35058060
_cell_length_b   4.35082608
_cell_length_c   7.05290695
_cell_angle_alpha   89.99999897
_cell_angle_beta   90.00000029
_cell_angle_gamma   119.99732051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErZnGa
_chemical_formula_sum   'Er2 Zn2 Ga2'
_cell_volume   115.61906499
_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
  Er  Er0  1  0.00000979  0.00002131  0.49979339  1.0
  Er  Er1  1  0.99999025  0.99997872  0.99979338  1.0
  Zn  Zn2  1  0.66667241  0.33334649  0.21006620  1.0
  Zn  Zn3  1  0.33332757  0.66665352  0.71006620  1.0
  Ga  Ga4  1  0.66662620  0.33326886  0.78394142  1.0
  Ga  Ga5  1  0.33337377  0.66673111  0.28394142  1.0

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