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Yb2GaCuIr

High-Entropy Materials HEA

MP-ID: mp-3248970 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Yb2GaCuIr
MP-ID
mp-3248970
Elements
4
Sites
5
Density
11.6529
g/cm³
Volume
95.70
ų
Cell a
4.1694
Å
Cell b
5.3713
Å
Cell c
5.4606
Å
α Angle
119.46
°
β Angle
112.44
°
γ Angle
90.00
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.52 4.5477 12.9 (0,1,0)
19.52 4.5477 12.9 (0,1,-1)
20.79 4.2731 2.8 (0,0,1)
23.74 3.7473 4.7 (1,0,-1)
27.07 3.2936 25.3 (1,1,-1)
27.07 3.2936 25.3 (1,-1,0)
33.36 2.6857 4.8 (0,2,-1)
34.38 2.6087 100.0 (1,1,0)
35.68 2.5167 21.9 (0,1,1)
35.68 2.5167 21.9 (0,1,-2)
38.26 2.3522 59.9 (1,0,-2)
39.64 2.2739 24.6 (0,2,0)
39.64 2.2739 24.6 (0,2,-2)
41.36 2.1829 84.2 (1,2,-1)
42.30 2.1366 16.8 (0,0,2)
43.41 2.0847 42.5 (2,0,-1)
48.01 1.8951 5.3 (2,1,-1)
50.95 1.7925 1.7 (1,1,1)
50.95 1.7925 1.7 (1,1,-3)
52.20 1.7524 1.3 (0,3,-1)
55.83 1.6468 2.3 (2,2,-2)
55.89 1.6452 10.6 (1,3,-2)
56.50 1.6288 4.2 (0,1,2)
56.50 1.6288 4.2 (0,1,-3)
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Energy Properties

Formation Energy/atom
-0.73825
eV/atom
Energy/atom
-30.27979
eV/atom
Energy above Hull
0.0165
eV/atom
Uncorrected Energy
-30.2798
eV/atom
Volume/atom
19.14
ų
c/a Ratio
1.3097

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
3.5176
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.858%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4453
smaller = more stable mixing
VEC
10.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.152
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcwek

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248970
Reference Citation

The crystal structure and related material properties of Yb2GaCuIr were obtained from the Materials Project database (MP-ID: mp-3248970, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Yb2GaCuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16942765
_cell_length_b   5.37132772
_cell_length_c   5.46063285
_cell_angle_alpha   119.46044991
_cell_angle_beta   112.44345655
_cell_angle_gamma   89.99999786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2GaCuIr
_chemical_formula_sum   'Yb2 Ga1 Cu1 Ir1'
_cell_volume   95.69843546
_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  0.80356345  0.30209184  0.60712690  1.0
  Yb  Yb1  1  0.19643655  0.69496494  0.39287310  1.0
  Ga  Ga2  1  1.00000000  0.00663771  1.00000000  1.0
  Cu  Cu3  1  0.50000000  0.73829093  0.00000000  1.0
  Ir  Ir4  1  0.50000000  0.25801457  0.00000000  1.0
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