Yb2AlCu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3249424 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Yb2AlCu2

MP-ID

mp-3249424

Elements

Sites

Density

8.5537

g/cm³

Volume

97.10

Å³

Cell a

4.2357

Cell b

5.4062

Cell c

5.4563

α Angle

119.70

β Angle

112.84

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
19.47	4.5587	19.2	(0,1,-1)
20.95	4.2402	11.4	(0,0,1)
26.74	3.3342	100.0	(1,-1,0)
33.14	2.7031	17.1	(0,2,-1)
34.21	2.6210	88.0	(1,-1,1)
34.21	2.6210	29.3	(1,1,0)
35.85	2.5050	43.6	(0,1,-2)
38.28	2.3513	65.2	(1,0,1)
39.54	2.2793	29.4	(0,2,-2)
39.54	2.2793	29.4	(0,2,0)
41.01	2.2006	25.7	(1,-2,1)
41.01	2.2006	25.7	(1,2,-2)
42.65	2.1201	11.6	(0,0,2)
42.69	2.1178	40.8	(2,0,-1)
47.33	1.9207	4.0	(2,-1,0)
48.02	1.8947	3.0	(2,0,0)
51.05	1.7890	1.7	(1,-1,2)
51.51	1.7740	5.1	(1,-2,2)
55.09	1.6671	4.3	(2,-2,0)
55.09	1.6671	4.3	(2,2,-2)
55.41	1.6582	18.5	(1,-3,1)
56.90	1.6183	7.4	(0,1,-3)
56.90	1.6183	7.4	(0,1,2)
56.94	1.6173	17.4	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.41177

eV/atom

Energy/atom

-20.70866

eV/atom

Energy above Hull

0.0302

eV/atom

Uncorrected Energy

-20.7087

eV/atom

Volume/atom

19.42

Å³

c/a Ratio

1.2882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.400

Element Family

Lanthanide

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

32.0319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3605

smaller = more stable mixing

VEC

10.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.448

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.400

Related Tasks

Related computation task IDs (1)

aaahcwvw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249424

Reference Citation

The crystal structure and related material properties of Yb2AlCu2 were obtained from the Materials Project database (MP-ID: mp-3249424, 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_Yb2AlCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23565439
_cell_length_b   5.40621828
_cell_length_c   5.45629209
_cell_angle_alpha   119.69688185
_cell_angle_beta   112.83906193
_cell_angle_gamma   90.00000505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2AlCu2
_chemical_formula_sum   'Yb2 Al1 Cu2'
_cell_volume   97.09535383
_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
  Yb  Yb0  1  0.80004292  0.30004292  0.60008583  1.0
  Yb  Yb1  1  0.19995708  0.69995708  0.39991417  1.0
  Al  Al2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.26488217  1.00000000  1.0
  Cu  Cu4  1  0.50000000  0.73511783  0.00000000  1.0

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