Yb4HfSi12Ir19
High-Entropy Materials HEAMP-ID: mp-3292169 · Space group: Amm2 (#38)
Basic Information
Formula
Yb4HfSi12Ir19
MP-ID
mp-3292169
Elements
4
Sites
36
Density
14.5934
g/cm³
Volume
552.98
ų
Cell a
12.6984
Å
Cell b
12.6984
Å
Cell c
3.9568
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.92
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.93 | 6.3567 | 2.7 | (1,1,-2,0) |
| 13.95 | 6.3492 | 4.3 | (2,-1,-1,0) |
| 21.35 | 4.1612 | 1.2 | (2,1,-3,0) |
| 21.37 | 4.1577 | 1.4 | (3,-1,-2,0) |
| 21.38 | 4.1556 | 1.1 | (3,-2,-1,0) |
| 26.54 | 3.3592 | 2.2 | (1,1,-2,1) |
| 26.54 | 3.3581 | 4.2 | (2,-1,-1,1) |
| 28.07 | 3.1784 | 10.9 | (2,2,-4,0) |
| 28.11 | 3.1746 | 11.3 | (2,-4,2,0) |
| 28.11 | 3.1746 | 11.3 | (4,-2,-2,0) |
| 31.19 | 2.8674 | 8.0 | (2,1,-3,1) |
| 31.21 | 2.8663 | 6.7 | (3,-1,-2,1) |
| 31.21 | 2.8656 | 8.2 | (3,-2,-1,1) |
| 35.54 | 2.5259 | 2.1 | (3,2,-5,0) |
| 35.58 | 2.5233 | 2.9 | (5,-2,-3,0) |
| 35.59 | 2.5226 | 1.9 | (5,-3,-2,0) |
| 36.25 | 2.4779 | 53.9 | (2,2,-4,1) |
| 36.28 | 2.4761 | 100.0 | (4,-2,-2,1) |
| 37.20 | 2.4173 | 4.6 | (1,3,-4,1) |
| 37.20 | 2.4173 | 4.6 | (3,1,-4,1) |
| 37.21 | 2.4163 | 10.1 | (4,-1,-3,1) |
| 37.23 | 2.4152 | 11.1 | (4,-3,-1,1) |
| 37.44 | 2.4022 | 2.0 | (1,4,-5,0) |
| 37.44 | 2.4022 | 2.0 | (4,1,-5,0) |
Energy Properties
Formation Energy/atom
-1.01457
eV/atom
Energy/atom
-36.88629
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.8863
eV/atom
Volume/atom
15.36
ų
c/a Ratio
0.3116
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0019
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
Ir · 0.528
Element Family
5d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0472
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7062
J/mol·K
Ω Parameter
1.6220
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.911%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3547
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.805
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292169
Reference Citation
The crystal structure and related material properties of Yb4HfSi12Ir19 were obtained from the Materials Project database (MP-ID: mp-3292169, 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_Yb4HfSi12Ir19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.69841582
_cell_length_b 12.69841730
_cell_length_c 3.95676067
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.92174401
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb4HfSi12Ir19
_chemical_formula_sum 'Yb4 Hf1 Si12 Ir19'
_cell_volume 552.98261800
_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 0.33270863 0.66605212 0.00000000 1.0
Yb Yb1 1 0.66605212 0.33270863 0.00000000 1.0
Yb Yb2 1 0.81501807 0.99929016 0.50000000 1.0
Yb Yb3 1 0.99929016 0.81501807 0.50000000 1.0
Hf Hf4 1 0.17709819 0.17709819 0.50000000 1.0
Si Si5 1 0.81873416 0.81873416 0.00000000 1.0
Si Si6 1 0.18097848 0.00039584 0.00000000 1.0
Si Si7 1 0.00039584 0.18097848 0.00000000 1.0
Si Si8 1 0.31190702 0.83393298 0.50000000 1.0
Si Si9 1 0.16773924 0.48070506 0.50000000 1.0
Si Si10 1 0.51963391 0.68745881 0.50000000 1.0
Si Si11 1 0.83393298 0.31190702 0.50000000 1.0
Si Si12 1 0.48070506 0.16773924 0.50000000 1.0
Si Si13 1 0.68745881 0.51963391 0.50000000 1.0
Si Si14 1 0.36767092 0.36767092 0.00000000 1.0
Si Si15 1 0.63058222 0.00080896 0.00000000 1.0
Si Si16 1 0.00080896 0.63058222 0.00000000 1.0
Ir Ir17 1 0.19452965 0.81799384 0.00000000 1.0
Ir Ir18 1 0.18350115 0.37129780 0.00000000 1.0
Ir Ir19 1 0.62118454 0.80592229 0.00000000 1.0
Ir Ir20 1 0.81799384 0.19452965 0.00000000 1.0
Ir Ir21 1 0.37129780 0.18350115 0.00000000 1.0
Ir Ir22 1 0.80592229 0.62118454 0.00000000 1.0
Ir Ir23 1 0.71801418 0.71801418 0.50000000 1.0
Ir Ir24 1 0.28121456 0.00341915 0.50000000 1.0
Ir Ir25 1 0.00341915 0.28121456 0.50000000 1.0
Ir Ir26 1 0.12702969 0.64058609 0.50000000 1.0
Ir Ir27 1 0.35970481 0.48645907 0.50000000 1.0
Ir Ir28 1 0.51217826 0.87459018 0.50000000 1.0
Ir Ir29 1 0.64058609 0.12702969 0.50000000 1.0
Ir Ir30 1 0.48645907 0.35970481 0.50000000 1.0
Ir Ir31 1 0.87459018 0.51217826 0.50000000 1.0
Ir Ir32 1 0.55249564 0.55249564 0.00000000 1.0
Ir Ir33 1 0.44845594 0.00601841 0.00000000 1.0
Ir Ir34 1 0.00601841 0.44845594 0.00000000 1.0
Ir Ir35 1 0.00468897 0.00468897 0.00000000 1.0
