YbIn5Ir
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-636565 · Space group: P4/mmm (#123)
Basic Information
Formula
YbIn5Ir
MP-ID
mp-636565
Elements
3
Sites
7
Density
9.8573
g/cm³
Volume
158.24
ų
Cell a
4.6327
Å
Cell b
4.6327
Å
Cell c
7.3732
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.16 | 4.6327 | 19.8 | (1,0,0) |
| 22.67 | 3.9226 | 8.5 | (1,0,1) |
| 29.85 | 2.9936 | 13.4 | (1,1,1) |
| 31.00 | 2.8847 | 12.3 | (1,0,2) |
| 36.56 | 2.4577 | 7.4 | (0,0,3) |
| 36.70 | 2.4487 | 100.0 | (1,1,2) |
| 38.88 | 2.3163 | 51.2 | (2,0,0) |
| 41.60 | 2.1711 | 1.7 | (1,0,3) |
| 43.69 | 2.0718 | 4.9 | (2,1,0) |
| 45.48 | 1.9945 | 2.7 | (2,1,1) |
| 46.18 | 1.9659 | 5.1 | (1,1,3) |
| 49.45 | 1.8433 | 5.9 | (0,0,4) |
| 50.53 | 1.8061 | 6.6 | (2,1,2) |
| 53.50 | 1.7127 | 2.8 | (1,0,4) |
| 54.43 | 1.6857 | 9.1 | (2,0,3) |
| 56.16 | 1.6379 | 17.3 | (2,2,0) |
| 57.36 | 1.6064 | 3.7 | (1,1,4) |
| 58.24 | 1.5841 | 1.3 | (2,1,3) |
| 59.90 | 1.5442 | 1.0 | (3,0,0) |
| 64.62 | 1.4423 | 10.5 | (2,0,4) |
| 64.89 | 1.4369 | 2.7 | (3,1,1) |
| 65.54 | 1.4243 | 1.5 | (3,0,2) |
| 68.08 | 1.3771 | 2.7 | (2,1,4) |
| 68.89 | 1.3630 | 4.4 | (2,2,3) |
Energy Properties
Formation Energy/atom
-0.43477
eV/atom
Energy/atom
-29.26072
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2607
eV/atom
Volume/atom
22.61
ų
c/a Ratio
1.5916
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
In · 0.714
Element Family
PostTransition-Noble
Solute Fraction
0.286
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7963
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.6205
J/mol·K
Ω Parameter
1.3309
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.114%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2998
smaller = more stable mixing
VEC
5.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.253
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7248
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
In-rich Multi-Component
Matrix Element
In · 0.714
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636565
Reference Citation
The crystal structure and related material properties of YbIn5Ir were obtained from the Materials Project database (MP-ID: mp-636565, 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_YbIn5Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63265334
_cell_length_b 4.63265334
_cell_length_c 7.37319741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbIn5Ir
_chemical_formula_sum 'Yb1 In5 Ir1'
_cell_volume 158.23970654
_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 0.00000000 0.00000000 0.00000000 1.0
In In1 1 0.00000000 0.50000000 0.70182329 1.0
In In2 1 0.00000000 0.50000000 0.29817671 1.0
In In3 1 0.50000000 0.00000000 0.70182329 1.0
In In4 1 0.50000000 0.00000000 0.29817671 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir6 1 0.00000000 0.00000000 0.50000000 1.0
