DyYCu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-979946 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

DyYCu2

MP-ID

mp-979946

Elements

Sites

Density

7.6406

g/cm³

Volume

82.26

Å³

Cell a

4.8817

Cell b

4.8817

Cell c

4.8817

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 14)

2θ	d (Å)	I	hkl
22.30	3.9859	7.2	(1,1,1)
25.81	3.4519	10.4	(1,1,0)
36.82	2.4408	100.0	(2,1,1)
43.48	2.0815	4.1	(2,2,1)
45.51	1.9929	3.1	(2,2,2)
53.06	1.7259	17.0	(2,2,0)
58.25	1.5838	1.8	(3,2,2)
59.92	1.5437	4.4	(3,2,1)
66.33	1.4092	33.9	(2,-1,-1)
70.94	1.3286	1.4	(3,3,3)
78.35	1.2204	10.4	(4,2,2)
82.70	1.1669	1.4	(4,3,2)
84.14	1.1506	2.3	(4,3,3)
89.86	1.0916	15.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.23897

eV/atom

Energy/atom

-18.73622

eV/atom

Energy above Hull

0.0169

eV/atom

Uncorrected Energy

-18.7362

eV/atom

Volume/atom

20.56

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 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

1.2171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3400

smaller = more stable mixing

VEC

8.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnudd aaadwmct aaaehjoq aaaetdjt aaafjblz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979946

Reference Citation

The crystal structure and related material properties of DyYCu2 were obtained from the Materials Project database (MP-ID: mp-979946, 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_DyYCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88165263
_cell_length_b   4.88165263
_cell_length_c   4.88165263
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyYCu2
_chemical_formula_sum   'Dy1 Y1 Cu2'
_cell_volume   82.25941573
_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
  Dy  Dy0  1  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000100  0.75000100  0.75000100  1.0
  Cu  Cu2  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu3  1  -0.00000000  -0.00000000  -0.00000000  1.0

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