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TbYb3(UOs3)2

High-Entropy Materials HEA

MP-ID: mp-3291427 · Space group: P3m1 (#156)

Basic Information

Formula
TbYb3(UOs3)2
MP-ID
mp-3291427
Elements
4
Sites
12
Density
16.7683
g/cm³
Volume
227.32
ų
Cell a
5.6813
Å
Cell b
5.6813
Å
Cell c
8.1322
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
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
18.03 4.9202 16.3 (1,0,-1,0)
21.10 4.2096 2.6 (1,0,-1,1)
21.86 4.0661 2.3 (0,0,0,2)
31.49 2.8407 20.3 (1,1,-2,0)
31.49 2.8407 10.2 (2,-1,-1,0)
36.53 2.4601 2.3 (0,2,-2,0)
36.53 2.4601 4.6 (2,0,-2,0)
37.90 2.3742 52.0 (1,0,-1,3)
38.22 2.3547 31.3 (0,2,-2,1)
38.22 2.3547 62.5 (2,0,-2,1)
38.67 2.3287 100.0 (2,-1,-1,2)
42.97 2.1048 29.5 (2,0,-2,2)
44.57 2.0331 15.4 (0,0,0,4)
48.45 1.8790 14.8 (1,0,-1,4)
48.98 1.8596 3.9 (3,-1,-2,0)
50.07 1.8217 1.7 (0,2,-2,3)
50.07 1.8217 3.5 (2,0,-2,3)
56.08 1.6401 2.0 (0,3,-3,0)
56.08 1.6401 4.1 (3,0,-3,0)
60.36 1.5335 16.6 (2,1,-3,3)
60.36 1.5335 8.3 (3,-1,-2,3)
60.91 1.5210 9.1 (0,3,-3,2)
60.91 1.5210 18.1 (3,0,-3,2)
65.75 1.4203 22.5 (2,2,-4,0)
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Energy Properties

Formation Energy/atom
-0.44442
eV/atom
Energy/atom
-51.99525
eV/atom
Energy above Hull
0.0013
eV/atom
Uncorrected Energy
-51.9953
eV/atom
Volume/atom
18.94
ų
c/a Ratio
1.4314

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0052
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5119
smaller = more stable mixing
VEC
9.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291427
Reference Citation

The crystal structure and related material properties of TbYb3(UOs3)2 were obtained from the Materials Project database (MP-ID: mp-3291427, 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_TbYb3(UOs3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68130159
_cell_length_b   5.68130237
_cell_length_c   8.13221794
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYb3(UOs3)2
_chemical_formula_sum   'Tb1 Yb3 U2 Os6'
_cell_volume   227.31882826
_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  0.33333300  0.66666700  0.42842765  1.0
  Yb  Yb1  1  0.66666700  0.33333300  0.57175304  1.0
  Yb  Yb2  1  0.66666700  0.33333300  0.93245287  1.0
  Yb  Yb3  1  0.33333300  0.66666700  0.06131469  1.0
  U  U4  1  0.00000000  0.00000000  0.50124907  1.0
  U  U5  1  0.00000000  0.00000000  0.00016313  1.0
  Os  Os6  1  0.83087341  0.16912659  0.25197526  1.0
  Os  Os7  1  0.83087341  0.66174481  0.25197526  1.0
  Os  Os8  1  0.33825519  0.16912659  0.25197526  1.0
  Os  Os9  1  0.16921803  0.83078197  0.74957159  1.0
  Os  Os10  1  0.16921803  0.33843707  0.74957159  1.0
  Os  Os11  1  0.66156293  0.83078197  0.74957159  1.0
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