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Tb3YbHfIr3

High-Entropy Materials HEA

MP-ID: mp-3291860 · Space group: Pcc2 (#27)

Basic Information

Formula
Tb3YbHfIr3
MP-ID
mp-3291860
Elements
4
Sites
32
Density
12.8969
g/cm³
Volume
723.58
ų
Cell a
10.8113
Å
Cell b
10.7418
Å
Cell c
6.2306
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pcc2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
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
16.40 5.4057 16.6 (2,0,0)
16.51 5.3709 17.4 (0,2,0)
23.31 3.8167 26.4 (2,1,1)
23.35 3.8100 6.3 (2,2,0)
23.36 3.8075 21.6 (1,2,1)
28.65 3.1153 9.1 (0,0,2)
29.82 2.9958 56.0 (3,1,1)
29.85 2.9935 7.6 (1,0,2)
29.86 2.9920 10.4 (0,1,2)
29.95 2.9839 55.6 (1,3,1)
33.19 2.6992 17.4 (2,0,2)
33.21 2.6975 100.0 (3,2,1)
33.25 2.6948 21.0 (0,2,2)
33.28 2.6921 81.4 (2,3,1)
34.25 2.6178 72.7 (2,1,2)
34.29 2.6148 66.0 (1,2,2)
35.34 2.5400 15.2 (3,3,0)
37.22 2.4160 53.4 (4,1,1)
37.24 2.4144 84.9 (4,2,0)
37.28 2.4117 14.1 (2,2,2)
37.39 2.4050 75.4 (2,4,0)
37.40 2.4044 64.7 (1,4,1)
38.19 2.3568 26.9 (3,0,2)
38.30 2.3503 28.8 (0,3,2)
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Energy Properties

Formation Energy/atom
-0.94249
eV/atom
Energy/atom
-42.49726
eV/atom
Energy above Hull
0.0017
eV/atom
Uncorrected Energy
-42.4973
eV/atom
Volume/atom
22.61
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
0.0423
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
J/mol·K
Ω Parameter
2.1194
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5171
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291860
Reference Citation

The crystal structure and related material properties of Tb3YbHfIr3 were obtained from the Materials Project database (MP-ID: mp-3291860, 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_Tb3YbHfIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81132128
_cell_length_b   10.74179536
_cell_length_c   6.23060389
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3YbHfIr3
_chemical_formula_sum   'Tb12 Yb4 Hf4 Ir12'
_cell_volume   723.57872702
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.58414499  0.79386781  0.87070350  1.0
  Tb  Tb1  1  0.58414499  0.20613219  0.37070350  1.0
  Tb  Tb2  1  0.41585501  0.79386781  0.37070350  1.0
  Tb  Tb3  1  0.41585501  0.20613219  0.87070350  1.0
  Tb  Tb4  1  0.21303606  0.41461237  0.63157709  1.0
  Tb  Tb5  1  0.21303606  0.58538763  0.13157709  1.0
  Tb  Tb6  1  0.78696394  0.41461237  0.13157709  1.0
  Tb  Tb7  1  0.78696394  0.58538763  0.63157709  1.0
  Tb  Tb8  1  0.91380868  0.71294152  0.13275372  1.0
  Tb  Tb9  1  0.91380868  0.28705848  0.63275372  1.0
  Tb  Tb10  1  0.08619132  0.71294152  0.63275372  1.0
  Tb  Tb11  1  0.08619132  0.28705848  0.13275372  1.0
  Yb  Yb12  1  0.28786093  0.08307091  0.37146118  1.0
  Yb  Yb13  1  0.28786093  0.91692909  0.87146118  1.0
  Yb  Yb14  1  0.71213907  0.08307091  0.87146118  1.0
  Yb  Yb15  1  0.71213907  0.91692909  0.37146118  1.0
  Hf  Hf16  1  0.00000000  0.00000000  0.49512560  1.0
  Hf  Hf17  1  0.00000000  0.00000000  0.99512560  1.0
  Hf  Hf18  1  0.50000000  0.50000000  0.99476672  1.0
  Hf  Hf19  1  0.50000000  0.50000000  0.49476672  1.0
  Ir  Ir20  1  0.86281880  0.14649280  0.24938666  1.0
  Ir  Ir21  1  0.86281880  0.85350720  0.74938666  1.0
  Ir  Ir22  1  0.13718120  0.14649280  0.74938666  1.0
  Ir  Ir23  1  0.13718120  0.85350720  0.24938666  1.0
  Ir  Ir24  1  0.64061660  0.35928698  0.74544340  1.0
  Ir  Ir25  1  0.64061660  0.64071302  0.24544340  1.0
  Ir  Ir26  1  0.35938340  0.35928698  0.24544340  1.0
  Ir  Ir27  1  0.35938340  0.64071302  0.74544340  1.0
  Ir  Ir28  1  0.50000000  0.00000000  0.12031951  1.0
  Ir  Ir29  1  0.50000000  0.00000000  0.62031951  1.0
  Ir  Ir30  1  0.00000000  0.50000000  0.88713506  1.0
  Ir  Ir31  1  0.00000000  0.50000000  0.38713506  1.0
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