YLuCu2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-979433 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YLuCu2

MP-ID

mp-979433

Elements

Sites

Density

8.1897

g/cm³

Volume

79.27

Å³

Cell a

4.8218

Cell b

4.8218

Cell c

4.8218

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

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 13)

2θ	d (Å)	I	hkl
22.58	3.9370	9.6	(1,1,1)
26.14	3.4096	12.2	(1,1,0)
37.30	2.4109	100.0	(2,1,1)
44.04	2.0560	5.4	(2,2,1)
46.11	1.9685	3.6	(2,2,2)
53.77	1.7048	17.0	(2,2,0)
59.05	1.5644	2.4	(3,2,2)
60.74	1.5248	5.1	(3,2,1)
67.26	1.3919	33.8	(3,3,2)
71.95	1.3123	1.8	(3,3,3)
79.51	1.2055	10.4	(4,2,2)
83.95	1.1526	1.9	(4,3,2)
85.42	1.1365	2.7	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.26333

eV/atom

Energy/atom

-20.28510

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.2851

eV/atom

Volume/atom

19.82

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

1.2652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3280

smaller = more stable mixing

VEC

6.750

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)

aaadnyxm aaadwkgc aaaegrfb aaaeteua aaafcxfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979433

Reference Citation

The crystal structure and related material properties of YLuCu2 were obtained from the Materials Project database (MP-ID: mp-979433, 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_YLuCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82182487
_cell_length_b   4.82182487
_cell_length_c   4.82182487
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YLuCu2
_chemical_formula_sum   'Y1 Lu1 Cu2'
_cell_volume   79.27190571
_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
  Y  Y0  1  0.75000000  0.75000000  0.75000000  1.0
  Lu  Lu1  1  0.24999900  0.24999900  0.24999900  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000100  0.50000100  0.50000100  1.0

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