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Y4Th(B3Os)2

High-Entropy Materials HEA

MP-ID: mp-3297431 · Space group: R-3m (#166)

Basic Information

Formula
Y4Th(B3Os)2
MP-ID
mp-3297431
Elements
4
Sites
13
Density
8.2832
g/cm³
Volume
207.08
ų
Cell a
5.5178
Å
Cell b
5.5178
Å
Cell c
8.4755
Å
α Angle
71.00
°
β Angle
71.00
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
11.27 7.8541 1.2 (0,0,1)
18.95 4.6832 75.5 (1,1,1)
20.05 4.4281 14.2 (1,1,0)
20.05 4.4281 7.1 (0,1,1)
22.64 3.9270 10.5 (0,0,2)
32.45 2.7589 50.0 (2,1,1)
32.45 2.7589 100.0 (1,2,1)
32.54 2.7518 11.3 (1,1,3)
32.54 2.7518 22.6 (1,0,-2)
34.25 2.6180 15.7 (0,0,3)
35.81 2.5073 47.4 (1,0,3)
37.85 2.3771 9.6 (2,2,1)
37.85 2.3771 4.8 (0,2,1)
38.44 2.3416 1.4 (2,2,2)
38.44 2.3416 1.4 (2,0,0)
38.44 2.3416 1.4 (0,2,0)
39.94 2.2575 7.6 (2,1,3)
39.94 2.2575 15.2 (1,2,-1)
42.79 2.1133 13.6 (1,1,4)
46.24 1.9635 4.0 (0,0,4)
46.62 1.9483 8.5 (2,0,3)
46.62 1.9483 4.2 (0,2,3)
47.90 1.8991 15.7 (2,1,4)
47.90 1.8991 31.4 (1,-1,3)
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Energy Properties

Formation Energy/atom
-0.60051
eV/atom
Energy/atom
-24.04499
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.0450
eV/atom
Volume/atom
15.93
ų
c/a Ratio
1.5361

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2980
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001440
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.462
Element Family
Metalloid-Nonmetal
Solute Fraction
0.538
Interstitial Fraction
0.462

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2048
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0167
J/mol·K
Ω Parameter
0.7499
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
31.359%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4147
smaller = more stable mixing
VEC
3.692
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.840
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8691
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297431
Reference Citation

The crystal structure and related material properties of Y4Th(B3Os)2 were obtained from the Materials Project database (MP-ID: mp-3297431, 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_Y4Th(B3Os)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51774691
_cell_length_b   5.51774514
_cell_length_c   8.47554065
_cell_angle_alpha   71.00352350
_cell_angle_beta   71.00351680
_cell_angle_gamma   59.99998805
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Th(B3Os)2
_chemical_formula_sum   'Y4 Th1 B6 Os2'
_cell_volume   207.08482496
_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
  Y  Y0  1  0.75079470  0.75079470  0.74761891  1.0
  Y  Y1  1  0.24920530  0.24920530  0.25238109  1.0
  Y  Y2  1  0.58263018  0.58263018  0.25211046  1.0
  Y  Y3  1  0.41736982  0.41736982  0.74788954  1.0
  Th  Th4  1  0.00000000  0.00000000  0.00000000  1.0
  B  B5  1  0.50000000  0.17402229  0.50000000  1.0
  B  B6  1  0.82597771  0.50000000  0.50000000  1.0
  B  B7  1  0.17402229  0.82597771  0.50000000  1.0
  B  B8  1  0.17402229  0.50000000  0.50000000  1.0
  B  B9  1  0.82597771  0.17402229  0.50000000  1.0
  B  B10  1  0.50000000  0.82597771  0.50000000  1.0
  Os  Os11  1  0.88854707  0.88854707  0.33435779  1.0
  Os  Os12  1  0.11145293  0.11145293  0.66564221  1.0
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