YTaB6Ru
High-Entropy Materials HEAMP-ID: mp-3292300 · Space group: Pbam (#55)
Basic Information
Formula
YTaB6Ru
MP-ID
mp-3292300
Elements
4
Sites
36
Density
8.2485
g/cm³
Volume
350.92
ų
Cell a
3.4747
Å
Cell b
8.9591
Å
Cell c
11.2727
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.62 | 7.0138 | 32.4 | (0,1,1) |
| 15.72 | 5.6363 | 2.7 | (0,0,2) |
| 18.60 | 4.7708 | 11.3 | (0,1,2) |
| 19.82 | 4.4796 | 6.5 | (0,2,0) |
| 25.64 | 3.4747 | 100.0 | (1,0,0) |
| 25.71 | 3.4651 | 5.1 | (0,1,3) |
| 28.67 | 3.1136 | 9.8 | (1,1,1) |
| 30.98 | 2.8868 | 36.1 | (0,3,1) |
| 31.07 | 2.8789 | 33.3 | (0,2,3) |
| 31.75 | 2.8182 | 30.6 | (0,0,4) |
| 31.86 | 2.8087 | 4.3 | (1,1,2) |
| 32.61 | 2.7456 | 3.6 | (1,2,0) |
| 33.33 | 2.6883 | 18.5 | (0,1,4) |
| 33.60 | 2.6676 | 1.5 | (1,2,1) |
| 33.97 | 2.6389 | 33.3 | (0,3,2) |
| 36.62 | 2.4536 | 5.1 | (1,1,3) |
| 37.71 | 2.3854 | 7.4 | (0,2,4) |
| 38.51 | 2.3379 | 16.5 | (0,3,3) |
| 40.27 | 2.2398 | 1.3 | (0,4,0) |
| 40.63 | 2.2205 | 44.1 | (1,3,1) |
| 40.70 | 2.2168 | 41.4 | (1,2,3) |
| 41.09 | 2.1968 | 7.4 | (0,4,1) |
| 41.25 | 2.1888 | 37.2 | (1,0,4) |
| 41.29 | 2.1864 | 9.7 | (0,1,5) |
Energy Properties
Formation Energy/atom
-0.70468
eV/atom
Energy/atom
-16.08336
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0834
eV/atom
Volume/atom
9.75
ų
c/a Ratio
3.2442
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 · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
0.8261
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
28.714%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3036
smaller = more stable mixing
VEC
3.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.434
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292300
Reference Citation
The crystal structure and related material properties of YTaB6Ru were obtained from the Materials Project database (MP-ID: mp-3292300, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_YTaB6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47472976
_cell_length_b 8.95912888
_cell_length_c 11.27266743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTaB6Ru
_chemical_formula_sum 'Y4 Ta4 B24 Ru4'
_cell_volume 350.92435677
_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
Y Y0 1 0.00000000 0.32295980 0.41323884 1.0
Y Y1 1 0.00000000 0.67704020 0.58676116 1.0
Y Y2 1 0.00000000 0.82295980 0.08676116 1.0
Y Y3 1 0.00000000 0.17704020 0.91323884 1.0
Ta Ta4 1 0.00000000 0.94710431 0.37534060 1.0
Ta Ta5 1 0.00000000 0.05289569 0.62465940 1.0
Ta Ta6 1 0.00000000 0.44710431 0.12465940 1.0
Ta Ta7 1 0.00000000 0.55289569 0.87534060 1.0
B B8 1 0.50000000 0.55529587 0.43420726 1.0
B B9 1 0.50000000 0.44470413 0.56579274 1.0
B B10 1 0.50000000 0.05529587 0.06579274 1.0
B B11 1 0.50000000 0.94470413 0.93420726 1.0
B B12 1 0.50000000 0.75496938 0.41858838 1.0
B B13 1 0.50000000 0.24503062 0.58141162 1.0
B B14 1 0.50000000 0.25496938 0.08141162 1.0
B B15 1 0.50000000 0.74503062 0.91858838 1.0
B B16 1 0.50000000 0.79913403 0.26302102 1.0
B B17 1 0.50000000 0.20086597 0.73697898 1.0
B B18 1 0.50000000 0.29913403 0.23697898 1.0
B B19 1 0.50000000 0.70086597 0.76302102 1.0
B B20 1 0.50000000 0.62953355 0.18134806 1.0
B B21 1 0.50000000 0.37046645 0.81865194 1.0
B B22 1 0.50000000 0.12953355 0.31865194 1.0
B B23 1 0.50000000 0.87046645 0.68134806 1.0
B B24 1 0.50000000 0.98143644 0.21426615 1.0
B B25 1 0.50000000 0.01856356 0.78573385 1.0
B B26 1 0.50000000 0.48143644 0.28573385 1.0
B B27 1 0.50000000 0.51856356 0.71426615 1.0
B B28 1 0.50000000 0.59963394 0.02665689 1.0
B B29 1 0.50000000 0.40036606 0.97334311 1.0
B B30 1 0.50000000 0.09963394 0.47334311 1.0
B B31 1 0.50000000 0.90036606 0.52665689 1.0
Ru Ru32 1 0.00000000 0.64453278 0.31833990 1.0
Ru Ru33 1 0.00000000 0.35546722 0.68166010 1.0
Ru Ru34 1 0.00000000 0.14453278 0.18166010 1.0
Ru Ru35 1 0.00000000 0.85546722 0.81833990 1.0
