Sc2ZnCu

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-978523 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sc2ZnCu

MP-ID

mp-978523

Elements

Sites

Density

5.1106

g/cm³

Volume

71.11

Å³

Cell a

4.6504

Cell b

4.6504

Cell c

4.6504

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 8)

2θ	d (Å)	I	hkl
27.12	3.2883	6.2	(1,1,0)
38.73	2.3252	100.0	(2,1,1)
47.92	1.8985	1.9	(2,2,2)
55.92	1.6442	15.9	(2,2,0)
63.23	1.4706	2.5	(3,2,1)
70.10	1.3425	30.3	(3,3,2)
83.07	1.1626	9.2	(4,2,2)
89.39	1.0961	1.2	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.31779

eV/atom

Energy/atom

-4.82376

eV/atom

Energy above Hull

0.0134

eV/atom

Uncorrected Energy

-10.9581

eV/atom

Volume/atom

17.78

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

81.396

GPa

G_VRH

42.953

GPa

Young's Modulus E

109.583

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.895

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.583

Lame λ

52.761

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.500

Element Family

3d-TM

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

0.3855

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.679%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2255

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.838

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnxsc aaadwoat aaaegxae aaaetimu aaafcuuq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978523

Reference Citation

The crystal structure and related material properties of Sc2ZnCu were obtained from the Materials Project database (MP-ID: mp-978523, 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_Sc2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65041817
_cell_length_b   4.65041817
_cell_length_c   4.65041817
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ZnCu
_chemical_formula_sum   'Sc2 Zn1 Cu1'
_cell_volume   71.11496838
_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
  Sc  Sc0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1.0
  Zn  Zn2  1  0.74999900  0.74999900  0.74999900  1.0
  Cu  Cu3  1  0.25000100  0.25000100  0.25000100  1.0

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