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Ho16Sc4Ir11Au

High-Entropy Materials HEA

MP-ID: mp-3297244 · Space group: C2 (#5)

Basic Information

Formula
Ho16Sc4Ir11Au
MP-ID
mp-3297244
Elements
4
Sites
32
Density
11.9106
g/cm³
Volume
715.22
ų
Cell a
10.7141
Å
Cell b
10.7141
Å
Cell c
6.2307
Å
α Angle
90.09
°
β Angle
90.09
°
γ Angle
89.66
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.65 7.5986 48.2 (1,1,0)
11.72 7.5533 43.0 (1,-1,0)
23.36 3.8080 25.1 (2,1,-1)
23.41 3.7999 21.8 (2,1,1)
23.45 3.7939 23.3 (2,-1,-1)
23.47 3.7912 21.0 (2,-1,1)
26.26 3.3941 20.8 (3,1,0)
26.35 3.3820 20.3 (3,-1,0)
28.65 3.1153 28.2 (0,0,2)
29.85 2.9928 13.6 (1,0,-2)
29.88 2.9901 16.8 (1,0,2)
29.95 2.9832 59.7 (3,1,-1)
30.01 2.9780 46.5 (3,1,1)
30.05 2.9736 57.1 (3,-1,-1)
30.08 2.9711 51.0 (3,-1,1)
31.00 2.8848 3.1 (1,1,-2)
31.05 2.8801 2.5 (1,1,2)
31.05 2.8800 3.4 (1,-1,2)
33.24 2.6950 9.5 (2,0,-2)
33.29 2.6911 9.1 (2,0,2)
33.30 2.6905 55.1 (3,2,-1)
33.36 2.6858 63.6 (3,2,1)
33.46 2.6785 2.4 (4,0,0)
33.48 2.6766 54.3 (3,-2,-1)
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Energy Properties

Formation Energy/atom
-0.95170
eV/atom
Energy/atom
-38.39649
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.3965
eV/atom
Volume/atom
22.35
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.4087
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000570
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
1.5560
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.215%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4760
smaller = more stable mixing
VEC
9.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.007
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297244
Reference Citation

The crystal structure and related material properties of Ho16Sc4Ir11Au were obtained from the Materials Project database (MP-ID: mp-3297244, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ho16Sc4Ir11Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71407581
_cell_length_b   10.71407581
_cell_length_c   6.23070310
_cell_angle_alpha   90.09419528
_cell_angle_beta   90.09419528
_cell_angle_gamma   89.65784972
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho16Sc4Ir11Au
_chemical_formula_sum   'Ho16 Sc4 Ir11 Au1'
_cell_volume   715.21658576
_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
  Ho  Ho0  1  0.28710788  0.08608948  0.37862572  1.0
  Ho  Ho1  1  0.28940513  0.91306399  0.87737667  1.0
  Ho  Ho2  1  0.70769544  0.08298712  0.86842369  1.0
  Ho  Ho3  1  0.70927650  0.90712247  0.38173329  1.0
  Ho  Ho4  1  0.58506366  0.78632234  0.88059460  1.0
  Ho  Ho5  1  0.57912820  0.21428625  0.37966999  1.0
  Ho  Ho6  1  0.41302163  0.78751596  0.37890264  1.0
  Ho  Ho7  1  0.41275974  0.21191201  0.87945501  1.0
  Ho  Ho8  1  0.21367766  0.41493634  0.61940540  1.0
  Ho  Ho9  1  0.21248404  0.58697837  0.12109736  1.0
  Ho  Ho10  1  0.78571375  0.42087180  0.12033001  1.0
  Ho  Ho11  1  0.78808799  0.58724026  0.62054499  1.0
  Ho  Ho12  1  0.91391052  0.71289212  0.12137428  1.0
  Ho  Ho13  1  0.91701288  0.29230456  0.63157631  1.0
  Ho  Ho14  1  0.08693601  0.71059487  0.62262333  1.0
  Ho  Ho15  1  0.09287753  0.29072350  0.11826671  1.0
  Sc  Sc16  1  0.00441344  0.99505271  0.50336925  1.0
  Sc  Sc17  1  0.00494729  0.99558656  0.99663075  1.0
  Sc  Sc18  1  0.49893198  0.49979447  0.99901504  1.0
  Sc  Sc19  1  0.50020553  0.50106802  0.50098496  1.0
  Ir  Ir20  1  0.85246684  0.85353655  0.74992298  1.0
  Ir  Ir21  1  0.14646345  0.14753316  0.75007702  1.0
  Ir  Ir22  1  0.14913335  0.85086665  0.25000000  1.0
  Ir  Ir23  1  0.64919536  0.35080464  0.75000000  1.0
  Ir  Ir24  1  0.64737735  0.64848437  0.25113239  1.0
  Ir  Ir25  1  0.35151563  0.35262265  0.24886761  1.0
  Ir  Ir26  1  0.35112147  0.64887853  0.75000000  1.0
  Ir  Ir27  1  0.50057657  0.99994823  0.12632071  1.0
  Ir  Ir28  1  0.49976256  0.00005375  0.62278551  1.0
  Ir  Ir29  1  0.99994625  0.50023744  0.87721449  1.0
  Ir  Ir30  1  0.00005177  0.49942343  0.37367929  1.0
  Au  Au31  1  0.84973262  0.15026738  0.25000000  1.0
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