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TbB2IrOs

High-Entropy Materials HEA

MP-ID: mp-3245772 · Space group: F222 (#22)

Basic Information

Formula
TbB2IrOs
MP-ID
mp-3245772
Elements
4
Sites
10
Density
12.7332
g/cm³
Volume
146.84
ų
Cell a
6.8007
Å
Cell b
5.9941
Å
Cell c
5.5442
Å
α Angle
72.11
°
β Angle
57.01
°
γ Angle
50.88
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.11 4.6431 29.3 (1,0,0)
26.38 3.3789 6.7 (2,1,1)
26.38 3.3789 6.7 (0,1,-1)
31.52 2.8382 98.7 (2,1,0)
31.52 2.8382 98.7 (2,2,1)
33.14 2.7034 6.3 (1,0,-1)
33.14 2.7034 6.3 (1,2,1)
34.00 2.6370 4.2 (2,0,1)
34.34 2.6112 100.0 (1,-1,0)
34.34 2.6112 100.0 (1,1,2)
35.40 2.5358 12.1 (2,2,0)
39.79 2.2655 69.8 (2,0,2)
42.55 2.1245 95.6 (3,1,1)
44.60 2.0316 2.5 (0,2,1)
48.12 1.8910 21.8 (3,2,0)
48.12 1.8910 7.3 (2,3,0)
50.15 1.8191 5.9 (3,1,0)
50.15 1.8191 5.9 (1,1,-2)
50.15 1.8191 11.8 (1,3,0)
51.71 1.7676 12.6 (2,0,-1)
51.71 1.7676 12.6 (1,0,-2)
51.72 1.7676 25.1 (1,3,1)
52.72 1.7364 1.3 (3,0,1)
52.72 1.7364 3.8 (1,-2,1)
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Energy Properties

Formation Energy/atom
-0.74158
eV/atom
Energy/atom
-30.99433
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.9943
eV/atom
Volume/atom
14.68
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
0.0000
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 · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
3.2250
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.686%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4142
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.498
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245772
Reference Citation

The crystal structure and related material properties of TbB2IrOs were obtained from the Materials Project database (MP-ID: mp-3245772, 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_TbB2IrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80073751
_cell_length_b   5.99413905
_cell_length_c   5.54418580
_cell_angle_alpha   72.10983380
_cell_angle_beta   57.01126571
_cell_angle_gamma   50.87891693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbB2IrOs
_chemical_formula_sum   'Tb2 B4 Ir2 Os2'
_cell_volume   146.84076382
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.50000000  1.0
  Tb  Tb1  1  0.75000000  0.75000000  0.75000000  1.0
  B  B2  1  0.17928558  0.82071442  0.17928558  1.0
  B  B3  1  0.05865977  0.44134023  0.05865977  1.0
  B  B4  1  0.82071442  0.17928458  0.82071442  1.0
  B  B5  1  0.44134023  0.05865977  0.44134023  1.0
  Ir  Ir6  1  0.38491145  0.38491145  0.11508855  1.0
  Ir  Ir7  1  0.11508855  0.11508855  0.38491145  1.0
  Os  Os8  1  0.86399991  0.86399991  0.13600009  1.0
  Os  Os9  1  0.13600009  0.13600009  0.86399991  1.0
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