Er2ZnCu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-983583 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er2ZnCu

MP-ID

mp-983583

Elements

Sites

Density

9.3346

g/cm³

Volume

82.45

Å³

Cell a

4.8854

Cell b

4.8854

Cell c

4.8854

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 9)

2θ	d (Å)	I	hkl
25.79	3.4545	20.1	(1,1,0)
36.79	2.4427	100.0	(2,1,1)
45.48	1.9945	6.1	(2,2,2)
53.02	1.7272	17.3	(2,2,0)
59.87	1.5449	8.4	(3,2,1)
66.27	1.4103	34.9	(3,3,2)
78.28	1.2214	10.8	(4,2,2)
84.06	1.1515	4.4	(4,3,3)
89.77	1.0924	15.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.30316

eV/atom

Energy/atom

-3.92675

eV/atom

Energy above Hull

0.0106

eV/atom

Uncorrected Energy

-22.2306

eV/atom

Volume/atom

20.61

Å³

c/a Ratio

1.0000

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

68.856

GPa

G_VRH

33.579

GPa

Young's Modulus E

86.651

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.051

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.208

Lame λ

46.470

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Er · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

8.1468

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2817

smaller = more stable mixing

VEC

11.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnwnh aaadwkgj aaaehbfe aaaetedi aaafcujg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983583

Reference Citation

The crystal structure and related material properties of Er2ZnCu were obtained from the Materials Project database (MP-ID: mp-983583, 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…

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Raw CIF Data

# generated using pymatgen
data_Er2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88538087
_cell_length_b   4.88538087
_cell_length_c   4.88538087
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2ZnCu
_chemical_formula_sum   'Er2 Zn1 Cu1'
_cell_volume   82.44803015
_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  0.00000000  0.00000000  0.00000000  1.0
  Er  Er1  1  0.50000100  0.50000100  0.50000100  1.0
  Zn  Zn2  1  0.75000000  0.75000000  0.75000000  1.0
  Cu  Cu3  1  0.25000000  0.25000000  0.25000000  1.0

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