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TbYb(CoIr)2

High-Entropy Materials HEA

MP-ID: mp-3251657 · Space group: Imm2 (#44)

Basic Information

Formula
TbYb(CoIr)2
MP-ID
mp-3251657
Elements
4
Sites
6
Density
14.0621
g/cm³
Volume
98.52
ų
Cell a
4.9607
Å
Cell b
5.1574
Å
Cell c
5.1574
Å
α Angle
65.53
°
β Angle
61.25
°
γ Angle
61.25
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
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
20.22 4.3920 4.6 (0,0,1)
20.22 4.3920 4.6 (0,1,0)
21.84 4.0692 14.9 (1,1,1)
25.03 3.5574 20.2 (0,1,1)
34.95 2.5671 12.8 (1,2,1)
34.95 2.5671 38.4 (1,0,-1)
36.22 2.4803 36.7 (2,1,1)
39.14 2.3018 100.0 (1,1,-1)
39.14 2.3018 33.3 (1,-1,1)
41.10 2.1960 35.9 (0,2,0)
41.36 2.1828 21.0 (0,2,1)
41.83 2.1597 26.6 (2,2,1)
41.83 2.1597 8.9 (2,0,1)
42.24 2.1397 49.5 (1,2,2)
44.53 2.0346 16.4 (2,2,2)
44.53 2.0346 16.4 (2,0,0)
49.14 1.8541 1.4 (2,2,0)
49.14 1.8541 1.4 (2,0,2)
51.37 1.7787 1.2 (0,2,2)
54.00 1.6981 2.9 (1,0,-2)
55.92 1.6442 5.6 (2,3,1)
55.92 1.6442 1.9 (2,-1,1)
56.13 1.6386 1.6 (2,2,3)
57.19 1.6106 1.2 (3,2,2)
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Energy Properties

Formation Energy/atom
-0.64940
eV/atom
Energy/atom
-33.80656
eV/atom
Energy above Hull
0.0318
eV/atom
Uncorrected Energy
-33.8066
eV/atom
Volume/atom
16.42
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.5528
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.036060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
3.2139
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.761%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4620
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.730
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251657
Reference Citation

The crystal structure and related material properties of TbYb(CoIr)2 were obtained from the Materials Project database (MP-ID: mp-3251657, 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_TbYb(CoIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96065510
_cell_length_b   5.15735838
_cell_length_c   5.15735828
_cell_angle_alpha   65.53345392
_cell_angle_beta   61.25385164
_cell_angle_gamma   61.25383927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYb(CoIr)2
_chemical_formula_sum   'Tb1 Yb1 Co2 Ir2'
_cell_volume   98.51535010
_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
  Tb  Tb0  1  0.00343959  0.99656041  0.99656041  1.0
  Yb  Yb1  1  0.24485446  0.25514554  0.25514554  1.0
  Co  Co2  1  0.12442666  0.62417927  0.62417927  1.0
  Co  Co3  1  0.62721581  0.62417927  0.62417927  1.0
  Ir  Ir4  1  0.62503224  0.62398703  0.12594949  1.0
  Ir  Ir5  1  0.62503224  0.12594949  0.62398703  1.0
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