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Ho4NiB16Ir3

High-Entropy Materials HEA

MP-ID: mp-3291323 · Space group: Imm2 (#44)

Basic Information

Formula
Ho4NiB16Ir3
MP-ID
mp-3291323
Elements
4
Sites
24
Density
9.5050
g/cm³
Volume
256.47
ų
Cell a
6.9437
Å
Cell b
6.9438
Å
Cell c
6.9438
Å
α Angle
111.29
°
β Angle
112.35
°
γ Angle
104.87
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.41 5.7512 54.1 (0,1,0)
15.41 5.7512 54.1 (1,0,-1)
15.52 5.7090 20.8 (0,1,-1)
15.52 5.7089 20.8 (1,0,0)
16.10 5.5035 8.6 (1,-1,0)
16.10 5.5035 8.6 (0,0,1)
20.98 4.2334 1.1 (1,1,-1)
22.69 3.9183 100.0 (1,-1,-1)
23.01 3.8653 40.8 (1,-1,1)
26.56 3.3555 3.0 (0,2,-1)
26.56 3.3555 3.0 (1,1,-2)
26.56 3.3555 3.0 (1,1,0)
26.56 3.3555 3.0 (2,0,-1)
27.61 3.2306 9.7 (1,-2,0)
27.61 3.2306 19.4 (0,1,1)
27.61 3.2306 9.7 (2,-1,-1)
27.81 3.2081 24.0 (1,-2,1)
27.81 3.2081 24.0 (0,1,-2)
27.81 3.2081 48.1 (2,-1,0)
31.10 2.8756 25.6 (0,2,0)
31.10 2.8756 25.6 (2,0,-2)
31.34 2.8545 54.5 (0,2,-2)
31.34 2.8545 54.5 (2,0,0)
33.76 2.6553 25.8 (1,2,-1)
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Energy Properties

Formation Energy/atom
-0.68167
eV/atom
Energy/atom
-18.10362
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.1036
eV/atom
Volume/atom
10.69
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
0.0010
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
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9613
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9921
J/mol·K
Ω Parameter
1.6293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.267%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3143
smaller = more stable mixing
VEC
5.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.132
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6934
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291323
Reference Citation

The crystal structure and related material properties of Ho4NiB16Ir3 were obtained from the Materials Project database (MP-ID: mp-3291323, 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_Ho4NiB16Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94374438
_cell_length_b   6.94375870
_cell_length_c   6.94375131
_cell_angle_alpha   111.29363005
_cell_angle_beta   112.34947083
_cell_angle_gamma   104.86830123
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho4NiB16Ir3
_chemical_formula_sum   'Ho4 Ni1 B16 Ir3'
_cell_volume   256.46923271
_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  0.78538103  0.78855017  0.00316814  1.0
  Ho  Ho1  1  0.21461897  0.21778710  0.00316914  1.0
  Ho  Ho2  1  0.75234234  0.25254425  0.50020191  1.0
  Ho  Ho3  1  0.24765866  0.74786057  0.50020391  1.0
  Ni  Ni4  1  0.50000000  0.25735421  0.75735421  1.0
  B  B5  1  0.27104378  0.10891030  0.37995408  1.0
  B  B6  1  0.73545251  0.89381445  0.62926696  1.0
  B  B7  1  0.26454649  0.89381445  0.15836194  1.0
  B  B8  1  0.72895622  0.10891030  0.83786653  1.0
  B  B9  1  0.10835883  0.73163132  0.83999015  1.0
  B  B10  1  0.89076004  0.26466966  0.15542870  1.0
  B  B11  1  0.10923996  0.26466966  0.37390962  1.0
  B  B12  1  0.89164117  0.73163132  0.62327349  1.0
  B  B13  1  0.11872845  0.11316077  0.53257879  1.0
  B  B14  1  0.58429157  0.58367311  0.47380883  1.0
  B  B15  1  0.10986528  0.58367311  0.99938154  1.0
  B  B16  1  0.58058098  0.11316077  0.99443133  1.0
  B  B17  1  0.89013472  0.88951726  0.47380883  1.0
  B  B18  1  0.41941902  0.41385034  0.53257979  1.0
  B  B19  1  0.88127055  0.41385134  0.99443233  1.0
  B  B20  1  0.41570843  0.88951726  0.99938154  1.0
  Ir  Ir21  1  0.26765064  0.49673887  0.76438851  1.0
  Ir  Ir22  1  0.73234936  0.49673887  0.22908923  1.0
  Ir  Ir23  1  0.50000000  0.74397050  0.24397050  1.0
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